methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate

C11H12Cl2N2O4 — CID 68737379

IUPACmethyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1NCCCCl
InChIInChI=1S/C11H12Cl2N2O4/c1-19-11(16)7-3-4-8(13)10(15(17)18)9(7)14-6-2-5-12/h3-4,14H,2,5-6H2,1H3
InChIKeyZFNOGVIPSQRYGL-UHFFFAOYSA-N
MW307.13 g/mol
LogP3.08
Rot. Bonds6

About methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate

methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate (PubChem CID 68737379) has the molecular formula C11H12Cl2N2O4 and a molecular weight of 307.13 g/mol. Its IUPAC name is methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate
PubChem CID68737379
Molecular FormulaC11H12Cl2N2O4
Molecular Weight307.13 g/mol
Exact Mass306.02
IUPAC Namemethyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1NCCCCl
InChIInChI=1S/C11H12Cl2N2O4/c1-19-11(16)7-3-4-8(13)10(15(17)18)9(7)14-6-2-5-12/h3-4,14H,2,5-6H2,1H3
InChIKeyZFNOGVIPSQRYGL-UHFFFAOYSA-N
XLogP3.08
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid
CID 68739420
N-butyl-3-chloro-2,6-dinitroaniline
CID 11832572
tert-butyl 2,4-dichloro-3-nitrobenzoate
CID 177149352
methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
CID 70432748
N-(3,6-dichloro-2-nitrophenyl)acetamide
CID 70604003
methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
CID 127266744
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
sodium 2,4-dichloro-3-nitrobenzoate
CID 66743279
methyl 3-chloro-2-[4-(2-methylphenoxy)butylamino]benzoate
CID 18803769

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate?
The IUPAC name of methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate (CID 68737379) is methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate?
The canonical SMILES for methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate is COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1NCCCCl.
What is the InChIKey of methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate?
The InChIKey is ZFNOGVIPSQRYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O4/c1-19-11(16)7-3-4-8(13)10(15(17)18)9(7)14-6-2-5-12/h3-4,14H,2,5-6H2,1H3.
What are the key properties of methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate?
methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate has a molecular weight of 307.13 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate is sourced from PubChem (CID 68737379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).