2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid

C11H13ClN2O5 — CID 68739420

IUPAC2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid
SMILESCOc1ccc(C(=O)O)c(NCCCCl)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O5/c1-19-8-4-3-7(11(15)16)9(10(8)14(17)18)13-6-2-5-12/h3-4,13H,2,5-6H2,1H3,(H,15,16)
InChIKeyNFEJHPNKTTWXOK-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.34
Rot. Bonds7

About 2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid

2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid (PubChem CID 68739420) has the molecular formula C11H13ClN2O5 and a molecular weight of 288.69 g/mol. Its IUPAC name is 2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid
PubChem CID68739420
Molecular FormulaC11H13ClN2O5
Molecular Weight288.69 g/mol
Exact Mass288.05
IUPAC Name2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid
SMILESCOc1ccc(C(=O)O)c(NCCCCl)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O5/c1-19-8-4-3-7(11(15)16)9(10(8)14(17)18)13-6-2-5-12/h3-4,13H,2,5-6H2,1H3,(H,15,16)
InChIKeyNFEJHPNKTTWXOK-UHFFFAOYSA-N
XLogP2.34
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

methyl 4-chloro-2-(3-chloropropylamino)-3-nitrobenzoate
CID 68737379
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
4-methoxy-3-nitrophthalic acid
CID 22663212
3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid
CID 129216946
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
3-nitro-2-(octylamino)benzoic acid
CID 115932549
3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
CID 115542381
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile
CID 171027664

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid?
The IUPAC name of 2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid (CID 68739420) is 2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid.
What is the SMILES notation for 2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid?
The canonical SMILES for 2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid is COc1ccc(C(=O)O)c(NCCCCl)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid?
The InChIKey is NFEJHPNKTTWXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5/c1-19-8-4-3-7(11(15)16)9(10(8)14(17)18)13-6-2-5-12/h3-4,13H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid?
2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid has a molecular weight of 288.69 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid is sourced from PubChem (CID 68739420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).