2-(3-methyl-5-nitroanilino)pent-4-enoic acid

C12H14N2O4 — CID 112648680

IUPAC2-(3-methyl-5-nitroanilino)pent-4-enoic acid
SMILESC=CCC(Nc1cc(C)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H14N2O4/c1-3-4-11(12(15)16)13-9-5-8(2)6-10(7-9)14(17)18/h3,5-7,11,13H,1,4H2,2H3,(H,15,16)
InChIKeyOAOUSWNEJNLECJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.34
Rot. Bonds6

About 2-(3-methyl-5-nitroanilino)pent-4-enoic acid

2-(3-methyl-5-nitroanilino)pent-4-enoic acid (PubChem CID 112648680) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(3-methyl-5-nitroanilino)pent-4-enoic acid.

Molecular Properties

Compound Name2-(3-methyl-5-nitroanilino)pent-4-enoic acid
PubChem CID112648680
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(3-methyl-5-nitroanilino)pent-4-enoic acid
SMILESC=CCC(Nc1cc(C)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H14N2O4/c1-3-4-11(12(15)16)13-9-5-8(2)6-10(7-9)14(17)18/h3,5-7,11,13H,1,4H2,2H3,(H,15,16)
InChIKeyOAOUSWNEJNLECJ-UHFFFAOYSA-N
XLogP2.34
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

2-(3-methyl-5-nitroanilino)pent-4-ynoic acid
CID 112648679
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
ethyl 2-(3-methyl-5-nitroanilino)propanoate
CID 112649121
3-methyl-2-(3-methyl-5-nitroanilino)butanamide
CID 106345871
4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
N-(1-ethylsulfanylpropan-2-yl)-3-methyl-5-nitroaniline
CID 113499138
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651
N-ethyl-N-methyl-2-(3-methyl-5-nitroanilino)propanamide
CID 103111339
4-(3-methyl-5-nitroanilino)benzoic acid
CID 115981002
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol
CID 106157996
(2S)-2-(3,5-dimethylanilino)pentanoic acid
CID 40788515

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-nitroanilino)pent-4-enoic acid?
The IUPAC name of 2-(3-methyl-5-nitroanilino)pent-4-enoic acid (CID 112648680) is 2-(3-methyl-5-nitroanilino)pent-4-enoic acid.
What is the SMILES notation for 2-(3-methyl-5-nitroanilino)pent-4-enoic acid?
The canonical SMILES for 2-(3-methyl-5-nitroanilino)pent-4-enoic acid is C=CCC(Nc1cc(C)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-(3-methyl-5-nitroanilino)pent-4-enoic acid?
The InChIKey is OAOUSWNEJNLECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-4-11(12(15)16)13-9-5-8(2)6-10(7-9)14(17)18/h3,5-7,11,13H,1,4H2,2H3,(H,15,16).
What are the key properties of 2-(3-methyl-5-nitroanilino)pent-4-enoic acid?
2-(3-methyl-5-nitroanilino)pent-4-enoic acid has a molecular weight of 250.25 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-nitroanilino)pent-4-enoic acid is sourced from PubChem (CID 112648680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).