(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile

C8H6ClN3O2 — CID 131015148

IUPAC(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
SMILESN#C[C@H](N)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClN3O2/c9-5-1-2-6(7(11)4-10)8(3-5)12(13)14/h1-3,7H,11H2/t7-/m0/s1
InChIKeyWKFHDWFQSPPNKK-ZETCQYMHSA-N
MW211.61 g/mol
LogP1.77
Rot. Bonds2

About (2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile

(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile (PubChem CID 131015148) has the molecular formula C8H6ClN3O2 and a molecular weight of 211.61 g/mol. Its IUPAC name is (2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
PubChem CID131015148
Molecular FormulaC8H6ClN3O2
Molecular Weight211.61 g/mol
Exact Mass211.01
IUPAC Name(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
SMILESN#C[C@H](N)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClN3O2/c9-5-1-2-6(7(11)4-10)8(3-5)12(13)14/h1-3,7H,11H2/t7-/m0/s1
InChIKeyWKFHDWFQSPPNKK-ZETCQYMHSA-N
XLogP1.77
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 51.77
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

4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile
CID 13265163
2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62306389
CID 58697900
CID 58697900
4-chloro-2-nitroaniline
CID 6979
3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476
4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899617
2-[(4-chloro-2-nitrophenyl)-(1,3-dioxolan-2-yl)methyl]-1,3-dioxolane
CID 170873978
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine
CID 63198061
2-amino-2-(4-bromo-3-nitrophenyl)acetonitrile
CID 130060051

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile?
The IUPAC name of (2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile (CID 131015148) is (2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile.
What is the SMILES notation for (2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile?
The canonical SMILES for (2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile is N#C[C@H](N)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile?
The InChIKey is WKFHDWFQSPPNKK-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6ClN3O2/c9-5-1-2-6(7(11)4-10)8(3-5)12(13)14/h1-3,7H,11H2/t7-/m0/s1.
What are the key properties of (2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile?
(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile has a molecular weight of 211.61 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile is sourced from PubChem (CID 131015148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).