2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile

C18H15N5O2 — CID 4117844

IUPAC2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2cccc([N+](=O)[O-])c2)CC1C1CC1
InChIInChI=1S/C18H15N5O2/c19-8-15-14(11-4-5-11)7-16(18(9-20,10-21)17(15)22)12-2-1-3-13(6-12)23(24)25/h1-3,6,11,14,16H,4-5,7,22H2
InChIKeyCQTYXSGRDPSVHK-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.88
Rot. Bonds3

About 2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile

2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile (PubChem CID 4117844) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile
PubChem CID4117844
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2cccc([N+](=O)[O-])c2)CC1C1CC1
InChIInChI=1S/C18H15N5O2/c19-8-15-14(11-4-5-11)7-16(18(9-20,10-21)17(15)22)12-2-1-3-13(6-12)23(24)25/h1-3,6,11,14,16H,4-5,7,22H2
InChIKeyCQTYXSGRDPSVHK-UHFFFAOYSA-N
XLogP2.88
TPSA140.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', '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

(2R)-5-amino-2-(3-nitrophenyl)-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile
CID 1415921
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
(2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile
CID 6543601
(1S,4S,5S,6R)-5-nitro-6-(3-nitrophenyl)bicyclo[2.2.2]octan-2-one
CID 141202191
6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile
CID 17273401
(3-nitrophenyl)cycloheptane
CID 142001294
1-nitro-3-[2-(trifluoromethyl)cyclopropyl]benzene
CID 75985035
2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile
CID 132932540
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile
CID 142600310

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile (CID 4117844) is 2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2cccc([N+](=O)[O-])c2)CC1C1CC1.
What is the InChIKey of 2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile?
The InChIKey is CQTYXSGRDPSVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c19-8-15-14(11-4-5-11)7-16(18(9-20,10-21)17(15)22)12-2-1-3-13(6-12)23(24)25/h1-3,6,11,14,16H,4-5,7,22H2.
What are the key properties of 2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile?
2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile has a molecular weight of 333.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyclopropyl-6-(3-nitrophenyl)cyclohex-2-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 4117844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).