3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid

C13H14N2O4 — CID 82784357

IUPAC3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
SMILESC=CCN(CC=C)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c1-3-7-14(8-4-2)12-9-10(13(16)17)5-6-11(12)15(18)19/h3-6,9H,1-2,7-8H2,(H,16,17)
InChIKeyLPQXRXKCFYTPLH-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.47
Rot. Bonds7

About 3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid

3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid (PubChem CID 82784357) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
PubChem CID82784357
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
SMILESC=CCN(CC=C)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4/c1-3-7-14(8-4-2)12-9-10(13(16)17)5-6-11(12)15(18)19/h3-6,9H,1-2,7-8H2,(H,16,17)
InChIKeyLPQXRXKCFYTPLH-UHFFFAOYSA-N
XLogP2.47
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid
CID 103339112
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333
2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
CID 79264114
3-(2-nitro-N-prop-2-enylanilino)propanoic acid
CID 121010017
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151
2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid
CID 82991425
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666

Frequently Asked Questions

What is the IUPAC name of 3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid (CID 82784357) is 3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid is C=CCN(CC=C)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid?
The InChIKey is LPQXRXKCFYTPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-7-14(8-4-2)12-9-10(13(16)17)5-6-11(12)15(18)19/h3-6,9H,1-2,7-8H2,(H,16,17).
What are the key properties of 3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid?
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid has a molecular weight of 262.27 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82784357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).