4-nitro-3-pent-4-enoxybenzoic acid

C12H13NO5 — CID 82781666

IUPAC4-nitro-3-pent-4-enoxybenzoic acid
SMILESC=CCCCOc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-2-3-4-7-18-11-8-9(12(14)15)5-6-10(11)13(16)17/h2,5-6,8H,1,3-4,7H2,(H,14,15)
InChIKeyXTOJGKUZDVRNSY-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.64
Rot. Bonds7

About 4-nitro-3-pent-4-enoxybenzoic acid

4-nitro-3-pent-4-enoxybenzoic acid (PubChem CID 82781666) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-nitro-3-pent-4-enoxybenzoic acid.

Molecular Properties

Compound Name4-nitro-3-pent-4-enoxybenzoic acid
PubChem CID82781666
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name4-nitro-3-pent-4-enoxybenzoic acid
SMILESC=CCCCOc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-2-3-4-7-18-11-8-9(12(14)15)5-6-10(11)13(16)17/h2,5-6,8H,1,3-4,7H2,(H,14,15)
InChIKeyXTOJGKUZDVRNSY-UHFFFAOYSA-N
XLogP2.64
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
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'}

Analyze 4-nitro-3-pent-4-enoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid
CID 81438368
3-fluoro-4-pent-4-enoxybenzoic acid
CID 79113489
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid
CID 170686465
2-chloro-1-nitro-4-pent-4-enoxybenzene
CID 78992954
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-pent-4-enoxybenzoic acid?
The IUPAC name of 4-nitro-3-pent-4-enoxybenzoic acid (CID 82781666) is 4-nitro-3-pent-4-enoxybenzoic acid.
What is the SMILES notation for 4-nitro-3-pent-4-enoxybenzoic acid?
The canonical SMILES for 4-nitro-3-pent-4-enoxybenzoic acid is C=CCCCOc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-pent-4-enoxybenzoic acid?
The InChIKey is XTOJGKUZDVRNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-3-4-7-18-11-8-9(12(14)15)5-6-10(11)13(16)17/h2,5-6,8H,1,3-4,7H2,(H,14,15).
What are the key properties of 4-nitro-3-pent-4-enoxybenzoic acid?
4-nitro-3-pent-4-enoxybenzoic acid has a molecular weight of 251.24 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-pent-4-enoxybenzoic acid is sourced from PubChem (CID 82781666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).