4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline

C13H16Cl2N2O2 — CID 107419088

IUPAC4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline
SMILESCC1CCCC1CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16Cl2N2O2/c1-8-3-2-4-9(8)7-16-12-5-10(14)11(15)6-13(12)17(18)19/h5-6,8-9,16H,2-4,7H2,1H3
InChIKeyRJPJNUMXEYCJGE-UHFFFAOYSA-N
MW303.19 g/mol
LogP4.75
Rot. Bonds4

About 4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline

4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline (PubChem CID 107419088) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline
PubChem CID107419088
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline
SMILESCC1CCCC1CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16Cl2N2O2/c1-8-3-2-4-9(8)7-16-12-5-10(14)11(15)6-13(12)17(18)19/h5-6,8-9,16H,2-4,7H2,1H3
InChIKeyRJPJNUMXEYCJGE-UHFFFAOYSA-N
XLogP4.75
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 54.75
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

5-chloro-2-methyl-N-[(2-methylcyclopentyl)methyl]-4-nitroaniline
CID 107419302
2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid
CID 107419006
4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile
CID 107419187
6-[(2-methylcyclopentyl)methylamino]-5-nitro-1,3-dihydroindol-2-one
CID 107419063
2-chloro-N-[(2-methylcyclohexyl)methyl]-6-nitroaniline
CID 55224392
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
2-chloro-N-[(2-methylcyclohexyl)methyl]-5-nitropyrimidin-4-amine
CID 114043241
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
[2-[(5-chloro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115469733
4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline
CID 107413976
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341
3-[(4,5-dichloro-2-nitroanilino)methyl]-2-methyloxolan-3-ol
CID 106102476

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline?
The IUPAC name of 4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline (CID 107419088) is 4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline?
The canonical SMILES for 4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline is CC1CCCC1CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline?
The InChIKey is RJPJNUMXEYCJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-8-3-2-4-9(8)7-16-12-5-10(14)11(15)6-13(12)17(18)19/h5-6,8-9,16H,2-4,7H2,1H3.
What are the key properties of 4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline?
4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline has a molecular weight of 303.19 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline is sourced from PubChem (CID 107419088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).