2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline

C14H17BrN2O2 — CID 104815007

IUPAC2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NCC2CC=CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O2/c1-10-7-12(15)13(8-14(10)17(18)19)16-9-11-5-3-2-4-6-11/h2-3,7-8,11,16H,4-6,9H2,1H3
InChIKeySQWVARDCORQYHE-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.43
Rot. Bonds4

About 2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline

2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline (PubChem CID 104815007) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline
PubChem CID104815007
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NCC2CC=CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O2/c1-10-7-12(15)13(8-14(10)17(18)19)16-9-11-5-3-2-4-6-11/h2-3,7-8,11,16H,4-6,9H2,1H3
InChIKeySQWVARDCORQYHE-UHFFFAOYSA-N
XLogP4.43
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline
CID 103144978
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline
CID 103269379
2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054
3-bromo-4-(cyclohex-3-en-1-ylmethylamino)benzenesulfonamide
CID 43745614
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline
CID 104757629
3-[[(1R)-cyclohex-3-en-1-yl]methylamino]-4-methylbenzenesulfonamide
CID 129365495
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
CID 113456266
3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
CID 113456247
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine
CID 104814806
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 104814980

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline?
The IUPAC name of 2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline (CID 104815007) is 2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline.
What is the SMILES notation for 2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline?
The canonical SMILES for 2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline is Cc1cc(Br)c(NCC2CC=CCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline?
The InChIKey is SQWVARDCORQYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-10-7-12(15)13(8-14(10)17(18)19)16-9-11-5-3-2-4-6-11/h2-3,7-8,11,16H,4-6,9H2,1H3.
What are the key properties of 2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline?
2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline has a molecular weight of 325.21 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline is sourced from PubChem (CID 104815007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).