1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile

C14H15N5O2 — CID 107351992

IUPAC1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile
SMILESCCCNc1c(Cn2ccnc2C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O2/c1-2-6-17-14-11(4-3-5-12(14)19(20)21)10-18-8-7-16-13(18)9-15/h3-5,7-8,17H,2,6,10H2,1H3
InChIKeyHGDQEKURQHJPFV-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.53
Rot. Bonds6

About 1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile

1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile (PubChem CID 107351992) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile.

Molecular Properties

Compound Name1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile
PubChem CID107351992
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile
SMILESCCCNc1c(Cn2ccnc2C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O2/c1-2-6-17-14-11(4-3-5-12(14)19(20)21)10-18-8-7-16-13(18)9-15/h3-5,7-8,17H,2,6,10H2,1H3
InChIKeyHGDQEKURQHJPFV-UHFFFAOYSA-N
XLogP2.53
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351853
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline
CID 107351738
2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
CID 107350638
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677
N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
CID 107351328
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305
N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706
ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate
CID 107352650

Frequently Asked Questions

What is the IUPAC name of 1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile?
The IUPAC name of 1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile (CID 107351992) is 1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile.
What is the SMILES notation for 1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile?
The canonical SMILES for 1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile is CCCNc1c(Cn2ccnc2C#N)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile?
The InChIKey is HGDQEKURQHJPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-2-6-17-14-11(4-3-5-12(14)19(20)21)10-18-8-7-16-13(18)9-15/h3-5,7-8,17H,2,6,10H2,1H3.
What are the key properties of 1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile?
1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile has a molecular weight of 285.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile is sourced from PubChem (CID 107351992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).