2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol

C12H15ClN2O3 — CID 104836005

IUPAC2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1c(Cl)cccc1NCC1CCCC1O
InChIInChI=1S/C12H15ClN2O3/c13-9-4-2-5-10(12(9)15(17)18)14-7-8-3-1-6-11(8)16/h2,4-5,8,11,14,16H,1,3,6-7H2
InChIKeyKSFSDTPDFZFCQY-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.82
Rot. Bonds4

About 2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol

2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 104836005) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID104836005
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1c(Cl)cccc1NCC1CCCC1O
InChIInChI=1S/C12H15ClN2O3/c13-9-4-2-5-10(12(9)15(17)18)14-7-8-3-1-6-11(8)16/h2,4-5,8,11,14,16H,1,3,6-7H2
InChIKeyKSFSDTPDFZFCQY-UHFFFAOYSA-N
XLogP2.82
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(3-hydrazinyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 80924148
2-[(3-hydrazinyl-2-nitroanilino)methyl]cyclohexan-1-ol
CID 80915431
3-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 106127905
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 104835688
3-(3-chloro-2-nitroanilino)-N-cyclopropylpropanamide
CID 104836022
3-chloro-2-[(2-hydroxycyclopentyl)methylamino]benzonitrile
CID 133324072
N-[(2-methylcyclopentyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 107419341
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
3-hydrazinyl-N-[(2-methylcyclohexyl)methyl]-2-nitroaniline
CID 80900155
2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107849238
2-[(2-methyl-6-nitroanilino)methyl]cyclohexan-1-ol
CID 79003012
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol (CID 104836005) is 2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol is O=[N+]([O-])c1c(Cl)cccc1NCC1CCCC1O.
What is the InChIKey of 2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is KSFSDTPDFZFCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-9-4-2-5-10(12(9)15(17)18)14-7-8-3-1-6-11(8)16/h2,4-5,8,11,14,16H,1,3,6-7H2.
What are the key properties of 2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol?
2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol has a molecular weight of 270.72 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 104836005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).