2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile

C10H8ClN3O2 — CID 115637263

IUPAC2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile
SMILESC=C(Cl)CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H8ClN3O2/c1-7(11)6-13-10-3-2-9(14(15)16)4-8(10)5-12/h2-4,13H,1,6H2
InChIKeyMSRGGFPUVKHNHK-UHFFFAOYSA-N
MW237.65 g/mol
LogP2.63
Rot. Bonds4

About 2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile

2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile (PubChem CID 115637263) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile
PubChem CID115637263
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile
SMILESC=C(Cl)CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H8ClN3O2/c1-7(11)6-13-10-3-2-9(14(15)16)4-8(10)5-12/h2-4,13H,1,6H2
InChIKeyMSRGGFPUVKHNHK-UHFFFAOYSA-N
XLogP2.63
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 52.63
H-Bond Donors ≤ 51
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

2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide
CID 47419478
2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile
CID 66006135
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
2-(2-cyano-4-nitroanilino)-N-(cyclopropylmethyl)acetamide
CID 133441782
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile?
The IUPAC name of 2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile (CID 115637263) is 2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile is C=C(Cl)CNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile?
The InChIKey is MSRGGFPUVKHNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c1-7(11)6-13-10-3-2-9(14(15)16)4-8(10)5-12/h2-4,13H,1,6H2.
What are the key properties of 2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile?
2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile has a molecular weight of 237.65 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile is sourced from PubChem (CID 115637263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).