3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid

C16H12N2O5 — CID 54024804

IUPAC3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H12N2O5/c19-15(17-13-5-2-4-12(10-13)16(20)21)8-7-11-3-1-6-14(9-11)18(22)23/h1-10H,(H,17,19)(H,20,21)
InChIKeyLBKVGDPSOYPBOQ-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.94
Rot. Bonds5

About 3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid

3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid (PubChem CID 54024804) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
PubChem CID54024804
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H12N2O5/c19-15(17-13-5-2-4-12(10-13)16(20)21)8-7-11-3-1-6-14(9-11)18(22)23/h1-10H,(H,17,19)(H,20,21)
InChIKeyLBKVGDPSOYPBOQ-UHFFFAOYSA-N
XLogP2.94
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N,N-dimethyl-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17231938
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
CID 21369524
4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 11962227
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate
CID 17341743

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid (CID 54024804) is 3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid is O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid?
The InChIKey is LBKVGDPSOYPBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c19-15(17-13-5-2-4-12(10-13)16(20)21)8-7-11-3-1-6-14(9-11)18(22)23/h1-10H,(H,17,19)(H,20,21).
What are the key properties of 3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid?
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid has a molecular weight of 312.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 54024804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).