1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate

C15H18ClNO6 — CID 91702744

IUPAC1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
SMILESCC(C)COC(=O)CCC(=O)OCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18ClNO6/c1-10(2)8-22-14(18)5-6-15(19)23-9-11-3-4-12(16)7-13(11)17(20)21/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyDIMOVBVWYIYWOU-UHFFFAOYSA-N
MW343.76 g/mol
LogP3.27
Rot. Bonds8

About 1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate

1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate (PubChem CID 91702744) has the molecular formula C15H18ClNO6 and a molecular weight of 343.76 g/mol. Its IUPAC name is 1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate.

Molecular Properties

Compound Name1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
PubChem CID91702744
Molecular FormulaC15H18ClNO6
Molecular Weight343.76 g/mol
Exact Mass343.08
IUPAC Name1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
SMILESCC(C)COC(=O)CCC(=O)OCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18ClNO6/c1-10(2)8-22-14(18)5-6-15(19)23-9-11-3-4-12(16)7-13(11)17(20)21/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyDIMOVBVWYIYWOU-UHFFFAOYSA-N
XLogP3.27
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
(4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 27313710
propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate
CID 18370599
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate
CID 62102439
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
(2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874110
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
(4-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134116443

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate?
The IUPAC name of 1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate (CID 91702744) is 1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate.
What is the SMILES notation for 1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate?
The canonical SMILES for 1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate is CC(C)COC(=O)CCC(=O)OCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate?
The InChIKey is DIMOVBVWYIYWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO6/c1-10(2)8-22-14(18)5-6-15(19)23-9-11-3-4-12(16)7-13(11)17(20)21/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate?
1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate has a molecular weight of 343.76 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate is sourced from PubChem (CID 91702744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).