(3-methyl-5-nitrophenyl) prop-2-enoate

C10H9NO4 — CID 139661084

IUPAC(3-methyl-5-nitrophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO4/c1-3-10(12)15-9-5-7(2)4-8(6-9)11(13)14/h3-6H,1H2,2H3
InChIKeyFTGFRRPVWJUDSH-UHFFFAOYSA-N
MW207.18 g/mol
LogP1.99
Rot. Bonds3

About (3-methyl-5-nitrophenyl) prop-2-enoate

(3-methyl-5-nitrophenyl) prop-2-enoate (PubChem CID 139661084) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is (3-methyl-5-nitrophenyl) prop-2-enoate.

Molecular Properties

Compound Name(3-methyl-5-nitrophenyl) prop-2-enoate
PubChem CID139661084
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name(3-methyl-5-nitrophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO4/c1-3-10(12)15-9-5-7(2)4-8(6-9)11(13)14/h3-6H,1H2,2H3
InChIKeyFTGFRRPVWJUDSH-UHFFFAOYSA-N
XLogP1.99
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 51.99
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-ethenyl-5-nitrophenyl) acetate
CID 118269548
(3-methyl-5-nitrophenyl) methanesulfonate
CID 151073917
prop-2-enyl 3-methyl-5-nitrobenzoate
CID 22168557
(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate
CID 54441745
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
4-(3-methyl-5-nitrophenoxy)thiophene-2-carboxylic acid
CID 112649654
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081
[2-nitro-4-(3-nitro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 102248279
[4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089804
3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine
CID 112649717
3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol
CID 169453704

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-nitrophenyl) prop-2-enoate?
The IUPAC name of (3-methyl-5-nitrophenyl) prop-2-enoate (CID 139661084) is (3-methyl-5-nitrophenyl) prop-2-enoate.
What is the SMILES notation for (3-methyl-5-nitrophenyl) prop-2-enoate?
The canonical SMILES for (3-methyl-5-nitrophenyl) prop-2-enoate is C=CC(=O)Oc1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of (3-methyl-5-nitrophenyl) prop-2-enoate?
The InChIKey is FTGFRRPVWJUDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-3-10(12)15-9-5-7(2)4-8(6-9)11(13)14/h3-6H,1H2,2H3.
What are the key properties of (3-methyl-5-nitrophenyl) prop-2-enoate?
(3-methyl-5-nitrophenyl) prop-2-enoate has a molecular weight of 207.18 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-nitrophenyl) prop-2-enoate is sourced from PubChem (CID 139661084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).