3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid

C11H11NO4 — CID 169460858

IUPAC3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C=CC(=O)O
InChIInChI=1S/C11H11NO4/c1-7-5-8(2)10(12(15)16)6-9(7)3-4-11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyPHVJHPNFNNDBTA-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.31
Rot. Bonds3

About 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid

3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid (PubChem CID 169460858) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
PubChem CID169460858
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1C=CC(=O)O
InChIInChI=1S/C11H11NO4/c1-7-5-8(2)10(12(15)16)6-9(7)3-4-11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyPHVJHPNFNNDBTA-UHFFFAOYSA-N
XLogP2.31
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.31
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

(E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid
CID 171027758
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal
CID 169459631
(E)-3-[2-(difluoromethoxy)-5-methyl-4-nitrophenyl]prop-2-enoic acid
CID 171027878
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
(E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid
CID 10958898
3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 169460868
3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide
CID 169482303
(E)-3-(2-cyano-5-methyl-3-nitrophenyl)prop-2-enoic acid
CID 170995755
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
(E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid
CID 59584488
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
CID 58683730

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid (CID 169460858) is 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid is Cc1cc(C)c([N+](=O)[O-])cc1C=CC(=O)O.
What is the InChIKey of 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid?
The InChIKey is PHVJHPNFNNDBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-7-5-8(2)10(12(15)16)6-9(7)3-4-11(13)14/h3-6H,1-2H3,(H,13,14).
What are the key properties of 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid?
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 169460858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).