4-(ethylamino)-3-nitrobenzoic acid

C9H10N2O4 — CID 3729086

IUPAC4-(ethylamino)-3-nitrobenzoic acid
SMILESCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-2-10-7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5,10H,2H2,1H3,(H,12,13)
InChIKeyXPLTXYDVYDWSSO-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.72
Rot. Bonds4

About 4-(ethylamino)-3-nitrobenzoic acid

4-(ethylamino)-3-nitrobenzoic acid (PubChem CID 3729086) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 4-(ethylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(ethylamino)-3-nitrobenzoic acid
PubChem CID3729086
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name4-(ethylamino)-3-nitrobenzoic acid
SMILESCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-2-10-7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5,10H,2H2,1H3,(H,12,13)
InChIKeyXPLTXYDVYDWSSO-UHFFFAOYSA-N
XLogP1.72
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3,4-Dinitrobenzoic acid
CID 10709
2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid
CID 3080365
4-(Methylamino)benzoic acid
CID 66345
Ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
Benzoic acid, 4-amino-3-nitro-
CID 74115
Bcx-140
CID 446323
3-(2,4,6-Trinitrophenylamino)benzoic acid
CID 631571
4-(Butylamino)benzoic acid
CID 95946
2-(Methylamino)-5-nitrobenzoic acid
CID 643299
2-(4-(Methylamino)-3-nitrobenzoyl)benzoic acid
CID 291456
3-(2,4-Dinitroanilino)benzoic acid
CID 617499
4-(Methylamino)-3-nitrobenzoic acid
CID 283475

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-nitrobenzoic acid?
The IUPAC name of 4-(ethylamino)-3-nitrobenzoic acid (CID 3729086) is 4-(ethylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(ethylamino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(ethylamino)-3-nitrobenzoic acid is CCNc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-3-nitrobenzoic acid?
The InChIKey is XPLTXYDVYDWSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-2-10-7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5,10H,2H2,1H3,(H,12,13).
What are the key properties of 4-(ethylamino)-3-nitrobenzoic acid?
4-(ethylamino)-3-nitrobenzoic acid has a molecular weight of 210.19 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 3729086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).