4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile

C15H17N3O3 — CID 75508625

IUPAC4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N(CC2CCOC2)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c16-8-11-1-4-14(15(7-11)18(19)20)17(13-2-3-13)9-12-5-6-21-10-12/h1,4,7,12-13H,2-3,5-6,9-10H2
InChIKeyYNTCXCAYZJSHGV-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.47
Rot. Bonds5

About 4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile

4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile (PubChem CID 75508625) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile
PubChem CID75508625
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N(CC2CCOC2)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c16-8-11-1-4-14(15(7-11)18(19)20)17(13-2-3-13)9-12-5-6-21-10-12/h1,4,7,12-13H,2-3,5-6,9-10H2
InChIKeyYNTCXCAYZJSHGV-UHFFFAOYSA-N
XLogP2.47
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
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-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol
CID 64520389
2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile
CID 78958759
3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413535
4-[cyclopropyl(cyclopropylmethyl)amino]-3-fluorobenzonitrile
CID 64520153
4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile
CID 79119878
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
3-cyano-N-cyclopropyl-N-(oxolan-3-ylmethyl)benzamide
CID 47209992
N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643724
4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde
CID 63712229
3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile
CID 54997319
2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
CID 122587142
3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile
CID 133348419

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile (CID 75508625) is 4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile is N#Cc1ccc(N(CC2CCOC2)C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile?
The InChIKey is YNTCXCAYZJSHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-8-11-1-4-14(15(7-11)18(19)20)17(13-2-3-13)9-12-5-6-21-10-12/h1,4,7,12-13H,2-3,5-6,9-10H2.
What are the key properties of 4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile?
4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile has a molecular weight of 287.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 75508625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).