(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile

C10H10ClN3O2 — CID 95785203

IUPAC(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
SMILESC[C@@H](C#N)CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H10ClN3O2/c1-7(5-12)6-13-10-3-2-8(14(15)16)4-9(10)11/h2-4,7,13H,6H2,1H3/t7-/m0/s1
InChIKeyFSAABDVPTQKHKN-ZETCQYMHSA-N
MW239.66 g/mol
LogP2.82
Rot. Bonds4

About (2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile

(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile (PubChem CID 95785203) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is (2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
PubChem CID95785203
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
SMILESC[C@@H](C#N)CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H10ClN3O2/c1-7(5-12)6-13-10-3-2-8(14(15)16)4-9(10)11/h2-4,7,13H,6H2,1H3/t7-/m0/s1
InChIKeyFSAABDVPTQKHKN-ZETCQYMHSA-N
XLogP2.82
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.82
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-chloro-N-(2-cyanopropyl)-4-nitrobenzenesulfonamide
CID 62653496
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
CID 7104383
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 60967018
N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine
CID 63120881
2-(2-chloro-4-nitroanilino)-1-cyclopropylethanol
CID 55218910
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254
3-(2-chloro-4-nitrophenoxy)-2-methylpropanenitrile
CID 66524971
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile?
The IUPAC name of (2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile (CID 95785203) is (2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile.
What is the SMILES notation for (2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile?
The canonical SMILES for (2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile is C[C@@H](C#N)CNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile?
The InChIKey is FSAABDVPTQKHKN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-7(5-12)6-13-10-3-2-8(14(15)16)4-9(10)11/h2-4,7,13H,6H2,1H3/t7-/m0/s1.
What are the key properties of (2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile?
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile has a molecular weight of 239.66 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile is sourced from PubChem (CID 95785203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).