2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile

C14H15N3O2 — CID 78958759

IUPAC2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N(CC1CC1)C1CC1
InChIInChI=1S/C14H15N3O2/c15-8-11-7-13(17(18)19)5-6-14(11)16(12-3-4-12)9-10-1-2-10/h5-7,10,12H,1-4,9H2
InChIKeyPYBFNWSOPQUHOJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.85
Rot. Bonds5

About 2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile

2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile (PubChem CID 78958759) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile
PubChem CID78958759
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N(CC1CC1)C1CC1
InChIInChI=1S/C14H15N3O2/c15-8-11-7-13(17(18)19)5-6-14(11)16(12-3-4-12)9-10-1-2-10/h5-7,10,12H,1-4,9H2
InChIKeyPYBFNWSOPQUHOJ-UHFFFAOYSA-N
XLogP2.85
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone
CID 64520771
2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile
CID 40677282
[4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol
CID 64520389
5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile
CID 63637009
4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile
CID 75508625
2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
CID 66183972
4-[cyclopropyl(cyclopropylmethyl)amino]-3-fluorobenzonitrile
CID 64520153
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile
CID 54997101
N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79705735
2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline
CID 64522633
N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640984

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile (CID 78958759) is 2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N(CC1CC1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile?
The InChIKey is PYBFNWSOPQUHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-8-11-7-13(17(18)19)5-6-14(11)16(12-3-4-12)9-10-1-2-10/h5-7,10,12H,1-4,9H2.
What are the key properties of 2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile?
2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile has a molecular weight of 257.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 78958759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).