4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile

C14H17N3O2 — CID 107419187

IUPAC4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile
SMILESCC1CCCC1CNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O2/c1-10-3-2-4-12(10)9-16-13-6-5-11(8-15)7-14(13)17(18)19/h5-7,10,12,16H,2-4,9H2,1H3
InChIKeyHSMJSXVWKVXXIP-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.31
Rot. Bonds4

About 4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile

4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile (PubChem CID 107419187) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile
PubChem CID107419187
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile
SMILESCC1CCCC1CNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O2/c1-10-3-2-4-12(10)9-16-13-6-5-11(8-15)7-14(13)17(18)19/h5-7,10,12,16H,2-4,9H2,1H3
InChIKeyHSMJSXVWKVXXIP-UHFFFAOYSA-N
XLogP3.31
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline
CID 107419088
3-nitro-4-(thian-4-ylmethylamino)benzonitrile
CID 115625273
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
5-chloro-2-methyl-N-[(2-methylcyclopentyl)methyl]-4-nitroaniline
CID 107419302
3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile
CID 31656522
3-nitro-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076335
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
CID 79563371

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile (CID 107419187) is 4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile is CC1CCCC1CNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile?
The InChIKey is HSMJSXVWKVXXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-3-2-4-12(10)9-16-13-6-5-11(8-15)7-14(13)17(18)19/h5-7,10,12,16H,2-4,9H2,1H3.
What are the key properties of 4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile?
4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 107419187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).