3-(2-nitro-N-prop-2-enylanilino)propanoic acid

C12H14N2O4 — CID 121010017

IUPAC3-(2-nitro-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-2-8-13(9-7-12(15)16)10-5-3-4-6-11(10)14(17)18/h2-6H,1,7-9H2,(H,15,16)
InChIKeyCRERMEQRJGLOJS-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.06
Rot. Bonds7

About 3-(2-nitro-N-prop-2-enylanilino)propanoic acid

3-(2-nitro-N-prop-2-enylanilino)propanoic acid (PubChem CID 121010017) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-(2-nitro-N-prop-2-enylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-nitro-N-prop-2-enylanilino)propanoic acid
PubChem CID121010017
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-(2-nitro-N-prop-2-enylanilino)propanoic acid
SMILESC=CCN(CCC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-2-8-13(9-7-12(15)16)10-5-3-4-6-11(10)14(17)18/h2-6H,1,7-9H2,(H,15,16)
InChIKeyCRERMEQRJGLOJS-UHFFFAOYSA-N
XLogP2.06
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.06
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

3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
3-(2-fluoro-N-prop-2-enylanilino)propanoic acid
CID 82317541
2-nitro-N-phenyl-N-prop-2-enylaniline
CID 10967040
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426
3-(2,6-dichloro-N-prop-2-enylanilino)propanoic acid
CID 82317554
4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid
CID 103339112
2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
CID 79264114
2-(4-fluoro-2-nitro-N-prop-2-enylanilino)ethanol
CID 71995986
2-nitro-N-phenyl-N-prop-2-enylbenzamide
CID 11482940
3-[4-(dimethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317597
3-[4-(diethylamino)-N-prop-2-enylanilino]propanoic acid
CID 82317527

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitro-N-prop-2-enylanilino)propanoic acid?
The IUPAC name of 3-(2-nitro-N-prop-2-enylanilino)propanoic acid (CID 121010017) is 3-(2-nitro-N-prop-2-enylanilino)propanoic acid.
What is the SMILES notation for 3-(2-nitro-N-prop-2-enylanilino)propanoic acid?
The canonical SMILES for 3-(2-nitro-N-prop-2-enylanilino)propanoic acid is C=CCN(CCC(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitro-N-prop-2-enylanilino)propanoic acid?
The InChIKey is CRERMEQRJGLOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-8-13(9-7-12(15)16)10-5-3-4-6-11(10)14(17)18/h2-6H,1,7-9H2,(H,15,16).
What are the key properties of 3-(2-nitro-N-prop-2-enylanilino)propanoic acid?
3-(2-nitro-N-prop-2-enylanilino)propanoic acid has a molecular weight of 250.25 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-N-prop-2-enylanilino)propanoic acid is sourced from PubChem (CID 121010017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).