2-(1-aminoethylamino)-4-nitrobenzoic acid

C9H11N3O4 — CID 18422645

IUPAC2-(1-aminoethylamino)-4-nitrobenzoic acid
SMILESCC(N)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C9H11N3O4/c1-5(10)11-8-4-6(12(15)16)2-3-7(8)9(13)14/h2-5,11H,10H2,1H3,(H,13,14)
InChIKeyRRTRBVBJRDABRN-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.01
Rot. Bonds4

About 2-(1-aminoethylamino)-4-nitrobenzoic acid

2-(1-aminoethylamino)-4-nitrobenzoic acid (PubChem CID 18422645) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-(1-aminoethylamino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(1-aminoethylamino)-4-nitrobenzoic acid
PubChem CID18422645
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name2-(1-aminoethylamino)-4-nitrobenzoic acid
SMILESCC(N)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C9H11N3O4/c1-5(10)11-8-4-6(12(15)16)2-3-7(8)9(13)14/h2-5,11H,10H2,1H3,(H,13,14)
InChIKeyRRTRBVBJRDABRN-UHFFFAOYSA-N
XLogP1.01
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(but-3-yn-2-ylamino)-4-nitrobenzoic acid
CID 114417559
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106161932
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106189992
2-(3-hydroxybutylamino)-4-nitrobenzoic acid
CID 64912934
4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144511
4-nitro-2-(prop-2-enoylamino)benzoic acid
CID 63110805
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid
CID 113450366
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethylamino)-4-nitrobenzoic acid?
The IUPAC name of 2-(1-aminoethylamino)-4-nitrobenzoic acid (CID 18422645) is 2-(1-aminoethylamino)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(1-aminoethylamino)-4-nitrobenzoic acid?
The canonical SMILES for 2-(1-aminoethylamino)-4-nitrobenzoic acid is CC(N)Nc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-(1-aminoethylamino)-4-nitrobenzoic acid?
The InChIKey is RRTRBVBJRDABRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-5(10)11-8-4-6(12(15)16)2-3-7(8)9(13)14/h2-5,11H,10H2,1H3,(H,13,14).
What are the key properties of 2-(1-aminoethylamino)-4-nitrobenzoic acid?
2-(1-aminoethylamino)-4-nitrobenzoic acid has a molecular weight of 225.20 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethylamino)-4-nitrobenzoic acid is sourced from PubChem (CID 18422645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).