4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile

C13H16N4O2 — CID 115308161

IUPAC4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile
SMILESCC(CN)(Nc1ccc(C#N)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C13H16N4O2/c1-13(8-15,10-3-4-10)16-11-5-2-9(7-14)12(6-11)17(18)19/h2,5-6,10,16H,3-4,8,15H2,1H3
InChIKeyBGORLJPTPCOIMN-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.01
Rot. Bonds5

About 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile

4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile (PubChem CID 115308161) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile
PubChem CID115308161
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile
SMILESCC(CN)(Nc1ccc(C#N)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C13H16N4O2/c1-13(8-15,10-3-4-10)16-11-5-2-9(7-14)12(6-11)17(18)19/h2,5-6,10,16H,3-4,8,15H2,1H3
InChIKeyBGORLJPTPCOIMN-UHFFFAOYSA-N
XLogP2.01
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine
CID 115308242
4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-nitrobenzamide
CID 115308107
2-cyclopropyl-2-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 115553955
2-cyclopropyl-2-N-(6-methyl-3-nitro-2-pyridinyl)propane-1,2-diamine
CID 113283619
4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile
CID 103746183
2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 115519692
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 115500583
2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 115308102
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631
2-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
2-cyclopropyl-2-N-(8-nitroquinolin-5-yl)propane-1,2-diamine
CID 115308115
2-N-(5-chloro-3-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
CID 115308283

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile?
The IUPAC name of 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile (CID 115308161) is 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile is CC(CN)(Nc1ccc(C#N)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile?
The InChIKey is BGORLJPTPCOIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-13(8-15,10-3-4-10)16-11-5-2-9(7-14)12(6-11)17(18)19/h2,5-6,10,16H,3-4,8,15H2,1H3.
What are the key properties of 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile?
4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile has a molecular weight of 260.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 115308161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).