(2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile

C12H13N3O2 — CID 113365294

IUPAC(2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile
SMILESCC/C(C#N)=C(/N)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O2/c1-3-9(7-13)12(14)11-8(2)5-4-6-10(11)15(16)17/h4-6H,3,14H2,1-2H3/b12-9-
InChIKeyWZCRDPNOBWKMOQ-XFXZXTDPSA-N
MW231.25 g/mol
LogP2.51
Rot. Bonds3

About (2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile

(2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile (PubChem CID 113365294) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile.

Molecular Properties

Compound Name(2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile
PubChem CID113365294
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name(2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile
SMILESCC/C(C#N)=C(/N)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O2/c1-3-9(7-13)12(14)11-8(2)5-4-6-10(11)15(16)17/h4-6H,3,14H2,1-2H3/b12-9-
InChIKeyWZCRDPNOBWKMOQ-XFXZXTDPSA-N
XLogP2.51
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

2-[chloro-(2-methyl-6-nitrophenyl)methylidene]pentanenitrile
CID 79405425
N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide
CID 61120989
N'-hydroxy-2-methyl-6-nitrobenzenecarboximidamide
CID 124679312
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
propyl 2-methyl-6-nitrobenzoate
CID 43416519
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
3-chloro-3-(2-methyl-6-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945274
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33350919
(1-amino-1-oxopropan-2-yl) 2-methyl-6-nitrobenzoate
CID 42925765
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
CID 113492598
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile?
The IUPAC name of (2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile (CID 113365294) is (2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile.
What is the SMILES notation for (2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile?
The canonical SMILES for (2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile is CC/C(C#N)=C(/N)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of (2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile?
The InChIKey is WZCRDPNOBWKMOQ-XFXZXTDPSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-3-9(7-13)12(14)11-8(2)5-4-6-10(11)15(16)17/h4-6H,3,14H2,1-2H3/b12-9-.
What are the key properties of (2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile?
(2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile has a molecular weight of 231.25 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile is sourced from PubChem (CID 113365294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).