3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid

C12H14N2O6 — CID 121271847

IUPAC3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1NC(C)CC(=O)O
InChIInChI=1S/C12H14N2O6/c1-7(6-10(15)16)13-11-8(12(17)20-2)4-3-5-9(11)14(18)19/h3-5,7,13H,6H2,1-2H3,(H,15,16)
InChIKeyMUMQQIOXXMPUKC-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.66
Rot. Bonds6

About 3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid

3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid (PubChem CID 121271847) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid.

Molecular Properties

Compound Name3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
PubChem CID121271847
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1NC(C)CC(=O)O
InChIInChI=1S/C12H14N2O6/c1-7(6-10(15)16)13-11-8(12(17)20-2)4-3-5-9(11)14(18)19/h3-5,7,13H,6H2,1-2H3,(H,15,16)
InChIKeyMUMQQIOXXMPUKC-UHFFFAOYSA-N
XLogP1.66
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
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

(3R)-3-(2-bromo-6-nitroanilino)butanoic acid
CID 121271764
methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
CID 119031144
(3R)-3-[2-(2-methoxycarbonyl-6-nitrophenyl)propylamino]butanoic acid
CID 147137405
methyl 2-[2-(benzylamino)propylamino]-3-nitrobenzoate
CID 14879828
2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
CID 113472830
3-(2,3-difluoro-6-nitroanilino)butanoic acid
CID 55086404
2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 115932473
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
CID 127266744
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid
CID 167613597

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid?
The IUPAC name of 3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid (CID 121271847) is 3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid.
What is the SMILES notation for 3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid?
The canonical SMILES for 3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid is COC(=O)c1cccc([N+](=O)[O-])c1NC(C)CC(=O)O.
What is the InChIKey of 3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid?
The InChIKey is MUMQQIOXXMPUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7(6-10(15)16)13-11-8(12(17)20-2)4-3-5-9(11)14(18)19/h3-5,7,13H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid?
3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxycarbonyl-6-nitroanilino)butanoic acid is sourced from PubChem (CID 121271847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).