3-(3-methyl-4-nitrophenyl)prop-2-enoic acid

C10H9NO4 — CID 71380720

IUPAC3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-7-6-8(3-5-10(12)13)2-4-9(7)11(14)15/h2-6H,1H3,(H,12,13)
InChIKeyYJDKNJNPZATQHN-UHFFFAOYSA-N
MW207.19 g/mol
LogP2.00
Rot. Bonds3

About 3-(3-methyl-4-nitrophenyl)prop-2-enoic acid

3-(3-methyl-4-nitrophenyl)prop-2-enoic acid (PubChem CID 71380720) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-(3-methyl-4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
PubChem CID71380720
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-7-6-8(3-5-10(12)13)2-4-9(7)11(14)15/h2-6H,1H3,(H,12,13)
InChIKeyYJDKNJNPZATQHN-UHFFFAOYSA-N
XLogP2.00
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.00
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'}

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Related Compounds

2-methyl-1-nitro-4-[(E)-2-phenylethenyl]benzene
CID 101353139
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
CID 62116112
(NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine
CID 59034617
(E)-3-(3-but-3-en-2-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 55067529
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
(E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid
CID 106438966
3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid
CID 77110325
(E)-3-[4-[methyl(propyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43271505

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-methyl-4-nitrophenyl)prop-2-enoic acid (CID 71380720) is 3-(3-methyl-4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-methyl-4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-methyl-4-nitrophenyl)prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-4-nitrophenyl)prop-2-enoic acid?
The InChIKey is YJDKNJNPZATQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-7-6-8(3-5-10(12)13)2-4-9(7)11(14)15/h2-6H,1H3,(H,12,13).
What are the key properties of 3-(3-methyl-4-nitrophenyl)prop-2-enoic acid?
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid has a molecular weight of 207.19 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 71380720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).