(1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate

C29H26Cl5NO13 — CID 173317483

IUPAC(1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate
SMILESCC(C)C(Cl)OC(=O)Cl.COC(=O)c1ccc(OC(=O)Cl)cc1.COc1ccc(OC(=O)Cl)cc1.O=C(Cl)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClO4.C8H7ClO3.C7H4ClNO4.C5H8Cl2O2/c1-13-8(11)6-2-4-7(5-3-6)14-9(10)12;1-11-6-2-4-7(5-3-6)12-8(9)10;8-7(10)13-6-4-2-1-3-5(6)9(11)12;1-3(2)4(6)9-5(7)8/h2-5H,1H3;2-5H,1H3;1-4H;3-4H,1-2H3
InChIKeyAFLGPAODHKXDII-UHFFFAOYSA-N
MW773.79 g/mol
LogP9.56
Rot. Bonds8

About (1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate

(1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate (PubChem CID 173317483) has the molecular formula C29H26Cl5NO13 and a molecular weight of 773.79 g/mol. Its IUPAC name is (1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Name(1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate
PubChem CID173317483
Molecular FormulaC29H26Cl5NO13
Molecular Weight773.79 g/mol
Exact Mass770.98
IUPAC Name(1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate
SMILESCC(C)C(Cl)OC(=O)Cl.COC(=O)c1ccc(OC(=O)Cl)cc1.COc1ccc(OC(=O)Cl)cc1.O=C(Cl)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClO4.C8H7ClO3.C7H4ClNO4.C5H8Cl2O2/c1-13-8(11)6-2-4-7(5-3-6)14-9(10)12;1-11-6-2-4-7(5-3-6)12-8(9)10;8-7(10)13-6-4-2-1-3-5(6)9(11)12;1-3(2)4(6)9-5(7)8/h2-5H,1H3;2-5H,1H3;1-4H;3-4H,1-2H3
InChIKeyAFLGPAODHKXDII-UHFFFAOYSA-N
XLogP9.56
TPSA183.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.79
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[2-(2-nitrophenoxy)propanoyloxy]benzoate
CID 17160888
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl 4-[(2-nitrophenyl)methoxy]benzoate
CID 26218557
(2-nitrophenyl) N-propan-2-ylcarbamate
CID 11241573
methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate
CID 16797635
methyl 4-methoxycarbonyloxybenzoate
CID 584598
3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
CID 71414206
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
methyl 5-(2-nitrophenoxy)pyridine-2-carboxylate
CID 171322995
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7291655
[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3810170
formic acid;methyl 4-methoxybenzoate
CID 159779883

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate?
The IUPAC name of (1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate (CID 173317483) is (1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate.
What is the SMILES notation for (1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate?
The canonical SMILES for (1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate is CC(C)C(Cl)OC(=O)Cl.COC(=O)c1ccc(OC(=O)Cl)cc1.COc1ccc(OC(=O)Cl)cc1.O=C(Cl)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate?
The InChIKey is AFLGPAODHKXDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4.C8H7ClO3.C7H4ClNO4.C5H8Cl2O2/c1-13-8(11)6-2-4-7(5-3-6)14-9(10)12;1-11-6-2-4-7(5-3-6)12-8(9)10;8-7(10)13-6-4-2-1-3-5(6)9(11)12;1-3(2)4(6)9-5(7)8/h2-5H,1H3;2-5H,1H3;1-4H;3-4H,1-2H3.
What are the key properties of (1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate?
(1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate has a molecular weight of 773.79 g/mol, XLogP of 9.56, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methylpropyl) carbonochloridate;(4-methoxyphenyl) carbonochloridate;methyl 4-carbonochloridoyloxybenzoate;(2-nitrophenyl) carbonochloridate is sourced from PubChem (CID 173317483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).