bis[(4-chloro-2-nitrophenyl)methyl] butanedioate

C18H14Cl2N2O8 — CID 91725719

IUPACbis[(4-chloro-2-nitrophenyl)methyl] butanedioate
SMILESO=C(CCC(=O)OCc1ccc(Cl)cc1[N+](=O)[O-])OCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N2O8/c19-13-3-1-11(15(7-13)21(25)26)9-29-17(23)5-6-18(24)30-10-12-2-4-14(20)8-16(12)22(27)28/h1-4,7-8H,5-6,9-10H2
InChIKeyPOCUHZQODMUMII-UHFFFAOYSA-N
MW457.22 g/mol
LogP4.38
Rot. Bonds9

About bis[(4-chloro-2-nitrophenyl)methyl] butanedioate

bis[(4-chloro-2-nitrophenyl)methyl] butanedioate (PubChem CID 91725719) has the molecular formula C18H14Cl2N2O8 and a molecular weight of 457.22 g/mol. Its IUPAC name is bis[(4-chloro-2-nitrophenyl)methyl] butanedioate.

Molecular Properties

Compound Namebis[(4-chloro-2-nitrophenyl)methyl] butanedioate
PubChem CID91725719
Molecular FormulaC18H14Cl2N2O8
Molecular Weight457.22 g/mol
Exact Mass456.01
IUPAC Namebis[(4-chloro-2-nitrophenyl)methyl] butanedioate
SMILESO=C(CCC(=O)OCc1ccc(Cl)cc1[N+](=O)[O-])OCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N2O8/c19-13-3-1-11(15(7-13)21(25)26)9-29-17(23)5-6-18(24)30-10-12-2-4-14(20)8-16(12)22(27)28/h1-4,7-8H,5-6,9-10H2
InChIKeyPOCUHZQODMUMII-UHFFFAOYSA-N
XLogP4.38
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.22
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
CID 91702744
(4-carbamoyl-2-nitrophenyl)methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 27313710
(2-nitrophenyl)methyl 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874110
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
(4-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134116443
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate
CID 18370599
[4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
CID 62100063
(4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate
CID 102018475
(4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate
CID 24526613
1-(butoxymethyl)-4-chloro-2-nitrobenzene
CID 91725296

Frequently Asked Questions

What is the IUPAC name of bis[(4-chloro-2-nitrophenyl)methyl] butanedioate?
The IUPAC name of bis[(4-chloro-2-nitrophenyl)methyl] butanedioate (CID 91725719) is bis[(4-chloro-2-nitrophenyl)methyl] butanedioate.
What is the SMILES notation for bis[(4-chloro-2-nitrophenyl)methyl] butanedioate?
The canonical SMILES for bis[(4-chloro-2-nitrophenyl)methyl] butanedioate is O=C(CCC(=O)OCc1ccc(Cl)cc1[N+](=O)[O-])OCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of bis[(4-chloro-2-nitrophenyl)methyl] butanedioate?
The InChIKey is POCUHZQODMUMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O8/c19-13-3-1-11(15(7-13)21(25)26)9-29-17(23)5-6-18(24)30-10-12-2-4-14(20)8-16(12)22(27)28/h1-4,7-8H,5-6,9-10H2.
What are the key properties of bis[(4-chloro-2-nitrophenyl)methyl] butanedioate?
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate has a molecular weight of 457.22 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-chloro-2-nitrophenyl)methyl] butanedioate is sourced from PubChem (CID 91725719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).