(2R)-2-methyl-2-(4-nitroanilino)butanenitrile

C11H13N3O2 — CID 125486832

IUPAC(2R)-2-methyl-2-(4-nitroanilino)butanenitrile
SMILESCC[C@](C)(C#N)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O2/c1-3-11(2,8-12)13-9-4-6-10(7-5-9)14(15)16/h4-7,13H,3H2,1-2H3/t11-/m1/s1
InChIKeyLDAVNYQZNDXMTQ-LLVKDONJSA-N
MW219.24 g/mol
LogP2.70
Rot. Bonds4

About (2R)-2-methyl-2-(4-nitroanilino)butanenitrile

(2R)-2-methyl-2-(4-nitroanilino)butanenitrile (PubChem CID 125486832) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2R)-2-methyl-2-(4-nitroanilino)butanenitrile.

Molecular Properties

Compound Name(2R)-2-methyl-2-(4-nitroanilino)butanenitrile
PubChem CID125486832
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(2R)-2-methyl-2-(4-nitroanilino)butanenitrile
SMILESCC[C@](C)(C#N)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O2/c1-3-11(2,8-12)13-9-4-6-10(7-5-9)14(15)16/h4-7,13H,3H2,1-2H3/t11-/m1/s1
InChIKeyLDAVNYQZNDXMTQ-LLVKDONJSA-N
XLogP2.70
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.70
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-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
3-[(4-nitroanilino)methyl]pentan-3-ol
CID 62060213
N-(1-methoxy-2-methylpropan-2-yl)-4-nitroaniline
CID 115899030
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
2-ethyl-2-[(4-nitroanilino)methyl]butan-1-ol
CID 81413516
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide
CID 114291180
N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
CID 4303276
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
CID 62651901
N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
CID 61127910

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-(4-nitroanilino)butanenitrile?
The IUPAC name of (2R)-2-methyl-2-(4-nitroanilino)butanenitrile (CID 125486832) is (2R)-2-methyl-2-(4-nitroanilino)butanenitrile.
What is the SMILES notation for (2R)-2-methyl-2-(4-nitroanilino)butanenitrile?
The canonical SMILES for (2R)-2-methyl-2-(4-nitroanilino)butanenitrile is CC[C@](C)(C#N)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-methyl-2-(4-nitroanilino)butanenitrile?
The InChIKey is LDAVNYQZNDXMTQ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-3-11(2,8-12)13-9-4-6-10(7-5-9)14(15)16/h4-7,13H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-2-methyl-2-(4-nitroanilino)butanenitrile?
(2R)-2-methyl-2-(4-nitroanilino)butanenitrile has a molecular weight of 219.24 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-(4-nitroanilino)butanenitrile is sourced from PubChem (CID 125486832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).