N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline

C14H17ClN2O2 — CID 104835936

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1NCC1CC2CCC1C2
InChIInChI=1S/C14H17ClN2O2/c15-12-2-1-3-13(14(12)17(18)19)16-8-11-7-9-4-5-10(11)6-9/h1-3,9-11,16H,4-8H2
InChIKeyZGZHEDVANATEAT-UHFFFAOYSA-N
MW280.75 g/mol
LogP4.10
Rot. Bonds4

About N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline

N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline (PubChem CID 104835936) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline
PubChem CID104835936
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1NCC1CC2CCC1C2
InChIInChI=1S/C14H17ClN2O2/c15-12-2-1-3-13(14(12)17(18)19)16-8-11-7-9-4-5-10(11)6-9/h1-3,9-11,16H,4-8H2
InChIKeyZGZHEDVANATEAT-UHFFFAOYSA-N
XLogP4.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline (CID 104835936) is N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline is O=[N+]([O-])c1c(Cl)cccc1NCC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline?
The InChIKey is ZGZHEDVANATEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c15-12-2-1-3-13(14(12)17(18)19)16-8-11-7-9-4-5-10(11)6-9/h1-3,9-11,16H,4-8H2.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline?
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline has a molecular weight of 280.75 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline is sourced from PubChem (CID 104835936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).