4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid

C13H16N2O4 — CID 114264915

IUPAC4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid
SMILESC=CCCCNc1cc(C(=O)O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H16N2O4/c1-3-4-5-6-14-11-7-10(13(16)17)8-12(9(11)2)15(18)19/h3,7-8,14H,1,4-6H2,2H3,(H,16,17)
InChIKeyNCAHGJKWORXGSN-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.98
Rot. Bonds7

About 4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid

4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid (PubChem CID 114264915) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid
PubChem CID114264915
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid
SMILESC=CCCCNc1cc(C(=O)O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H16N2O4/c1-3-4-5-6-14-11-7-10(13(16)17)8-12(9(11)2)15(18)19/h3,7-8,14H,1,4-6H2,2H3,(H,16,17)
InChIKeyNCAHGJKWORXGSN-UHFFFAOYSA-N
XLogP2.98
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
CID 62487645
4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106429648
4-methyl-3-nitro-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 106401059
4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373099
4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 82873361
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
4-methyl-3-[(5-methyl-3-pyridinyl)amino]-5-nitrobenzoic acid
CID 107585738
ethyl 4-(but-3-enylamino)-3-nitrobenzoate
CID 90930827
5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid
CID 81438368
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 114187753
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid?
The IUPAC name of 4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid (CID 114264915) is 4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid is C=CCCCNc1cc(C(=O)O)cc([N+](=O)[O-])c1C.
What is the InChIKey of 4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid?
The InChIKey is NCAHGJKWORXGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-4-5-6-14-11-7-10(13(16)17)8-12(9(11)2)15(18)19/h3,7-8,14H,1,4-6H2,2H3,(H,16,17).
What are the key properties of 4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid?
4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-5-(pent-4-enylamino)benzoic acid is sourced from PubChem (CID 114264915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).