1-methyl-3-[(3-nitrophenyl)methyl]benzene

C14H13NO2 — CID 18724473

IUPAC1-methyl-3-[(3-nitrophenyl)methyl]benzene
SMILESCc1cccc(Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13NO2/c1-11-4-2-5-12(8-11)9-13-6-3-7-14(10-13)15(16)17/h2-8,10H,9H2,1H3
InChIKeyHNXNHRIKFYTBQS-UHFFFAOYSA-N
MW227.26 g/mol
LogP3.49
Rot. Bonds3

About 1-methyl-3-[(3-nitrophenyl)methyl]benzene

1-methyl-3-[(3-nitrophenyl)methyl]benzene (PubChem CID 18724473) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-methyl-3-[(3-nitrophenyl)methyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[(3-nitrophenyl)methyl]benzene
PubChem CID18724473
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name1-methyl-3-[(3-nitrophenyl)methyl]benzene
SMILESCc1cccc(Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13NO2/c1-11-4-2-5-12(8-11)9-13-6-3-7-14(10-13)15(16)17/h2-8,10H,9H2,1H3
InChIKeyHNXNHRIKFYTBQS-UHFFFAOYSA-N
XLogP3.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-nitrobenzene
CID 7422
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
CID 159218674
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
1,3-dinitrobenzene;3-methylaniline
CID 158923372
1-[(3-methylphenyl)methyl]-6-nitroindole
CID 116620954
N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline
CID 63441597

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3-nitrophenyl)methyl]benzene?
The IUPAC name of 1-methyl-3-[(3-nitrophenyl)methyl]benzene (CID 18724473) is 1-methyl-3-[(3-nitrophenyl)methyl]benzene.
What is the SMILES notation for 1-methyl-3-[(3-nitrophenyl)methyl]benzene?
The canonical SMILES for 1-methyl-3-[(3-nitrophenyl)methyl]benzene is Cc1cccc(Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-methyl-3-[(3-nitrophenyl)methyl]benzene?
The InChIKey is HNXNHRIKFYTBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-11-4-2-5-12(8-11)9-13-6-3-7-14(10-13)15(16)17/h2-8,10H,9H2,1H3.
What are the key properties of 1-methyl-3-[(3-nitrophenyl)methyl]benzene?
1-methyl-3-[(3-nitrophenyl)methyl]benzene has a molecular weight of 227.26 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3-nitrophenyl)methyl]benzene is sourced from PubChem (CID 18724473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).