2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid

C16H13NO4 — CID 3469700

IUPAC2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
SMILESCc1ccccc1C(=Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H13NO4/c1-11-6-2-4-8-13(11)14(16(18)19)10-12-7-3-5-9-15(12)17(20)21/h2-10H,1H3,(H,18,19)
InChIKeyMLSKTVMSALZUQQ-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.53
Rot. Bonds4

About 2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid

2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid (PubChem CID 3469700) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
PubChem CID3469700
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
SMILESCc1ccccc1C(=Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C16H13NO4/c1-11-6-2-4-8-13(11)14(16(18)19)10-12-7-3-5-9-15(12)17(20)21/h2-10H,1H3,(H,18,19)
InChIKeyMLSKTVMSALZUQQ-UHFFFAOYSA-N
XLogP3.53
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 54099002
(Z)-2-[3-[(Z)-1-carboxy-2-(2-nitrophenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enoic acid
CID 95564604
(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 6508920
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
(E)-2-(2-acetylanilino)-3-(2-nitrophenyl)prop-2-enoic acid
CID 5409042
(Z)-2-(2,5-dimethylphenyl)-3-(2-methylphenyl)prop-2-enoic acid
CID 83954371
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid
CID 54296204
(2E)-2-[(2-nitrophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 6477117

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid (CID 3469700) is 2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid is Cc1ccccc1C(=Cc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid?
The InChIKey is MLSKTVMSALZUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-11-6-2-4-8-13(11)14(16(18)19)10-12-7-3-5-9-15(12)17(20)21/h2-10H,1H3,(H,18,19).
What are the key properties of 2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid?
2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid has a molecular weight of 283.28 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 3469700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).