2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile

C14H11N3O3 — CID 139593766

IUPAC2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
SMILESN#CC(c1ccccc1[N+](=O)[O-])N(O)c1ccccc1
InChIInChI=1S/C14H11N3O3/c15-10-14(16(18)11-6-2-1-3-7-11)12-8-4-5-9-13(12)17(19)20/h1-9,14,18H
InChIKeyMDZBSHBJPKVQKN-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.06
Rot. Bonds4

About 2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile

2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile (PubChem CID 139593766) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
PubChem CID139593766
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
SMILESN#CC(c1ccccc1[N+](=O)[O-])N(O)c1ccccc1
InChIInChI=1S/C14H11N3O3/c15-10-14(16(18)11-6-2-1-3-7-11)12-8-4-5-9-13(12)17(19)20/h1-9,14,18H
InChIKeyMDZBSHBJPKVQKN-UHFFFAOYSA-N
XLogP3.06
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(dimethylamino)-2-(2-nitrophenyl)acetonitrile
CID 84757692
2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
CID 134935720
2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile
CID 134935091
2,2-bis(2-nitrophenyl)acetonitrile
CID 2750302
2-(N-bromo-2-methylanilino)-2-(2-nitrophenyl)acetonitrile
CID 134935092
(2R)-2-(benzhydrylamino)-2-(2-nitrophenyl)acetonitrile
CID 57413320
2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
CID 84816495
2-(2-nitrophenyl)propanedioic acid
CID 18413218
3-amino-2-(2-nitrophenyl)butanoic acid
CID 67114561
1,2-dinitrobenzene;N,N-diphenylaniline
CID 174468566
cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid
CID 86625227
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994

Frequently Asked Questions

What is the IUPAC name of 2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile?
The IUPAC name of 2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile (CID 139593766) is 2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile is N#CC(c1ccccc1[N+](=O)[O-])N(O)c1ccccc1.
What is the InChIKey of 2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile?
The InChIKey is MDZBSHBJPKVQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c15-10-14(16(18)11-6-2-1-3-7-11)12-8-4-5-9-13(12)17(19)20/h1-9,14,18H.
What are the key properties of 2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile?
2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile has a molecular weight of 269.26 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile is sourced from PubChem (CID 139593766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).