3-[4-(4-nitroanilino)butyl]benzonitrile

C17H17N3O2 — CID 57030778

IUPAC3-[4-(4-nitroanilino)butyl]benzonitrile
SMILESN#Cc1cccc(CCCCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H17N3O2/c18-13-15-6-3-5-14(12-15)4-1-2-11-19-16-7-9-17(10-8-16)20(21)22/h3,5-10,12,19H,1-2,4,11H2
InChIKeyRJNWWOBJNWRBST-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.90
Rot. Bonds7

About 3-[4-(4-nitroanilino)butyl]benzonitrile

3-[4-(4-nitroanilino)butyl]benzonitrile (PubChem CID 57030778) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[4-(4-nitroanilino)butyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-nitroanilino)butyl]benzonitrile
PubChem CID57030778
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-[4-(4-nitroanilino)butyl]benzonitrile
SMILESN#Cc1cccc(CCCCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H17N3O2/c18-13-15-6-3-5-14(12-15)4-1-2-11-19-16-7-9-17(10-8-16)20(21)22/h3,5-10,12,19H,1-2,4,11H2
InChIKeyRJNWWOBJNWRBST-UHFFFAOYSA-N
XLogP3.90
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 27665722
4-[3-(3-fluorophenyl)propylamino]benzonitrile
CID 133295929
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile
CID 47055051
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
N-(3-chloropropyl)-4-nitroaniline
CID 91619861
(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate
CID 169150607
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
5-(4-nitroanilino)pentanoic acid
CID 28972234
3-(pent-4-ynylamino)benzonitrile
CID 115871888
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 17157962
4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-nitroanilino)butyl]benzonitrile?
The IUPAC name of 3-[4-(4-nitroanilino)butyl]benzonitrile (CID 57030778) is 3-[4-(4-nitroanilino)butyl]benzonitrile.
What is the SMILES notation for 3-[4-(4-nitroanilino)butyl]benzonitrile?
The canonical SMILES for 3-[4-(4-nitroanilino)butyl]benzonitrile is N#Cc1cccc(CCCCNc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[4-(4-nitroanilino)butyl]benzonitrile?
The InChIKey is RJNWWOBJNWRBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c18-13-15-6-3-5-14(12-15)4-1-2-11-19-16-7-9-17(10-8-16)20(21)22/h3,5-10,12,19H,1-2,4,11H2.
What are the key properties of 3-[4-(4-nitroanilino)butyl]benzonitrile?
3-[4-(4-nitroanilino)butyl]benzonitrile has a molecular weight of 295.34 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-nitroanilino)butyl]benzonitrile is sourced from PubChem (CID 57030778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).