2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline

C15H19ClN2O2 — CID 103276367

IUPAC2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline
SMILESCC1=CC(C)CC(CNc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C15H19ClN2O2/c1-10-5-11(2)7-12(6-10)9-17-15-8-13(18(19)20)3-4-14(15)16/h3-5,8,10,12,17H,6-7,9H2,1-2H3
InChIKeyRDNKUKOJQBLBKS-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.65
Rot. Bonds4

About 2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline

2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline (PubChem CID 103276367) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline
PubChem CID103276367
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline
SMILESCC1=CC(C)CC(CNc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C15H19ClN2O2/c1-10-5-11(2)7-12(6-10)9-17-15-8-13(18(19)20)3-4-14(15)16/h3-5,8,10,12,17H,6-7,9H2,1-2H3
InChIKeyRDNKUKOJQBLBKS-UHFFFAOYSA-N
XLogP4.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline?
The IUPAC name of 2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline (CID 103276367) is 2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline?
The canonical SMILES for 2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline is CC1=CC(C)CC(CNc2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of 2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline?
The InChIKey is RDNKUKOJQBLBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-10-5-11(2)7-12(6-10)9-17-15-8-13(18(19)20)3-4-14(15)16/h3-5,8,10,12,17H,6-7,9H2,1-2H3.
What are the key properties of 2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline?
2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline has a molecular weight of 294.78 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 103276367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).