3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal

C13H15NO3 — CID 79335409

IUPAC3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal
SMILESCc1ccc(C=C(C=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-9(2)12(8-15)6-11-5-4-10(3)13(7-11)14(16)17/h4-9H,1-3H3
InChIKeyNMTVSCSEEUFQIH-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.14
Rot. Bonds4

About 3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal

3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal (PubChem CID 79335409) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal.

Molecular Properties

Compound Name3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal
PubChem CID79335409
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal
SMILESCc1ccc(C=C(C=O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-9(2)12(8-15)6-11-5-4-10(3)13(7-11)14(16)17/h4-9H,1-3H3
InChIKeyNMTVSCSEEUFQIH-UHFFFAOYSA-N
XLogP3.14
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 79726472
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4-(2,2-dinitroethenyl)-1,2-dimethylbenzene
CID 21436577
(E)-2-(4-methyl-3-nitrophenyl)ethenesulfonyl chloride
CID 43532195
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol
CID 103091050
4-methyl-3-nitrophenol
CID 16271
(Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 112720819
CID 158735382
CID 158735382
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol
CID 66178811
1,4-dimethyl-2-nitrobenzene
CID 20849377

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal?
The IUPAC name of 3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal (CID 79335409) is 3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal.
What is the SMILES notation for 3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal?
The canonical SMILES for 3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal is Cc1ccc(C=C(C=O)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal?
The InChIKey is NMTVSCSEEUFQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(2)12(8-15)6-11-5-4-10(3)13(7-11)14(16)17/h4-9H,1-3H3.
What are the key properties of 3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal?
3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal has a molecular weight of 233.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal is sourced from PubChem (CID 79335409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).