N-(5-chloro-2-nitrophenyl)cycloheptanamine

C13H17ClN2O2 — CID 22922481

IUPACN-(5-chloro-2-nitrophenyl)cycloheptanamine
SMILESO=[N+]([O-])c1ccc(Cl)cc1NC1CCCCCC1
InChIInChI=1S/C13H17ClN2O2/c14-10-7-8-13(16(17)18)12(9-10)15-11-5-3-1-2-4-6-11/h7-9,11,15H,1-6H2
InChIKeyYLDQDNHAPHWBFX-UHFFFAOYSA-N
MW268.74 g/mol
LogP4.38
Rot. Bonds3

About N-(5-chloro-2-nitrophenyl)cycloheptanamine

N-(5-chloro-2-nitrophenyl)cycloheptanamine (PubChem CID 22922481) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)cycloheptanamine.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)cycloheptanamine
PubChem CID22922481
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC NameN-(5-chloro-2-nitrophenyl)cycloheptanamine
SMILESO=[N+]([O-])c1ccc(Cl)cc1NC1CCCCCC1
InChIInChI=1S/C13H17ClN2O2/c14-10-7-8-13(16(17)18)12(9-10)15-11-5-3-1-2-4-6-11/h7-9,11,15H,1-6H2
InChIKeyYLDQDNHAPHWBFX-UHFFFAOYSA-N
XLogP4.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(5-chloro-2-nitrophenyl)-1-oxothian-4-amine
CID 54981715
N-(5-chloro-2-nitrophenyl)-2-(cyclooctylamino)acetamide
CID 9265553
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758
5-chloro-N-(3,4-dimethylcyclohexyl)-2-nitroaniline
CID 64733980
3-(cyclohexylamino)-4-nitrobenzamide
CID 82994813
(5-chloro-2-nitrophenoxy)cycloheptane
CID 82935207
N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
CID 65081347
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
N-cyclopropyl-5-iodo-2-nitroaniline
CID 129089634
4-chloro-2-cyclohexyl-1-nitrobenzene
CID 12007670

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitrophenyl)cycloheptanamine?
The IUPAC name of N-(5-chloro-2-nitrophenyl)cycloheptanamine (CID 22922481) is N-(5-chloro-2-nitrophenyl)cycloheptanamine.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)cycloheptanamine?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)cycloheptanamine is O=[N+]([O-])c1ccc(Cl)cc1NC1CCCCCC1.
What is the InChIKey of N-(5-chloro-2-nitrophenyl)cycloheptanamine?
The InChIKey is YLDQDNHAPHWBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c14-10-7-8-13(16(17)18)12(9-10)15-11-5-3-1-2-4-6-11/h7-9,11,15H,1-6H2.
What are the key properties of N-(5-chloro-2-nitrophenyl)cycloheptanamine?
N-(5-chloro-2-nitrophenyl)cycloheptanamine has a molecular weight of 268.74 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)cycloheptanamine is sourced from PubChem (CID 22922481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).