4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile

C15H13N3O3 — CID 62980818

IUPAC4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O3/c1-17(13-5-2-11(9-16)3-6-13)14-7-4-12(10-19)8-15(14)18(20)21/h2-8,19H,10H2,1H3
InChIKeySRVARIHWDGKEOH-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.73
Rot. Bonds4

About 4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile

4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile (PubChem CID 62980818) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile
PubChem CID62980818
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O3/c1-17(13-5-2-11(9-16)3-6-13)14-7-4-12(10-19)8-15(14)18(20)21/h2-8,19H,10H2,1H3
InChIKeySRVARIHWDGKEOH-UHFFFAOYSA-N
XLogP2.73
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
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

4-(N-methyl-2-nitroanilino)benzonitrile
CID 62983487
4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile
CID 65341813
ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate
CID 70527795
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
CID 113475850
[4-[butyl(methyl)amino]-3-nitrophenyl]methanol
CID 28963485
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
4-chloro-N-(4-chlorophenyl)-N-methyl-2-nitroaniline
CID 67905475
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile?
The IUPAC name of 4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile (CID 62980818) is 4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile is CN(c1ccc(C#N)cc1)c1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile?
The InChIKey is SRVARIHWDGKEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-17(13-5-2-11(9-16)3-6-13)14-7-4-12(10-19)8-15(14)18(20)21/h2-8,19H,10H2,1H3.
What are the key properties of 4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile?
4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile has a molecular weight of 283.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile is sourced from PubChem (CID 62980818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).