2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid

C11H11N3O7 — CID 82991425

IUPAC2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid
SMILESNC(=O)c1ccc([N+](=O)[O-])c(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C11H11N3O7/c12-11(19)6-1-2-7(14(20)21)8(3-6)13(4-9(15)16)5-10(17)18/h1-3H,4-5H2,(H2,12,19)(H,15,16)(H,17,18)
InChIKeyYXMJCZQDHKWPLQ-UHFFFAOYSA-N
MW297.22 g/mol
LogP-0.33
Rot. Bonds7

About 2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid

2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid (PubChem CID 82991425) has the molecular formula C11H11N3O7 and a molecular weight of 297.22 g/mol. Its IUPAC name is 2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid
PubChem CID82991425
Molecular FormulaC11H11N3O7
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Name2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid
SMILESNC(=O)c1ccc([N+](=O)[O-])c(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C11H11N3O7/c12-11(19)6-1-2-7(14(20)21)8(3-6)13(4-9(15)16)5-10(17)18/h1-3H,4-5H2,(H2,12,19)(H,15,16)(H,17,18)
InChIKeyYXMJCZQDHKWPLQ-UHFFFAOYSA-N
XLogP-0.33
TPSA164.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
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

2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
CID 79264114
2-[5-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 58135370
2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid
CID 82995269
2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 82991420
3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide
CID 82992341
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
2-[4-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 55244982
3-ethyl-4-nitrobenzamide
CID 67525718
2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
CID 66066432
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82995817
3-fluoro-4-nitrobenzamide
CID 11423967

Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid?
The IUPAC name of 2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid (CID 82991425) is 2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid.
What is the SMILES notation for 2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid?
The canonical SMILES for 2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid is NC(=O)c1ccc([N+](=O)[O-])c(N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid?
The InChIKey is YXMJCZQDHKWPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O7/c12-11(19)6-1-2-7(14(20)21)8(3-6)13(4-9(15)16)5-10(17)18/h1-3H,4-5H2,(H2,12,19)(H,15,16)(H,17,18).
What are the key properties of 2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid?
2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid has a molecular weight of 297.22 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid is sourced from PubChem (CID 82991425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).