4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile

C14H17N3O3 — CID 78965421

IUPAC4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
SMILESCC1(C)CC(Nc2ccc(C#N)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C14H17N3O3/c1-14(2)8-11(5-6-20-14)16-12-4-3-10(9-15)7-13(12)17(18)19/h3-4,7,11,16H,5-6,8H2,1-2H3
InChIKeyPQXKEQBMTBXIEF-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.84
Rot. Bonds3

About 4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile

4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile (PubChem CID 78965421) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
PubChem CID78965421
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
SMILESCC1(C)CC(Nc2ccc(C#N)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C14H17N3O3/c1-14(2)8-11(5-6-20-14)16-12-4-3-10(9-15)7-13(12)17(18)19/h3-4,7,11,16H,5-6,8H2,1-2H3
InChIKeyPQXKEQBMTBXIEF-UHFFFAOYSA-N
XLogP2.84
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.84
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

4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 78965082
N-(5-methoxy-2-nitrophenyl)-2,2-dimethyloxan-4-amine
CID 115563832
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
2,2-dimethyl-N-(3-methyl-2-nitrophenyl)oxan-4-amine
CID 102605268
N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
CID 113336591

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile (CID 78965421) is 4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile is CC1(C)CC(Nc2ccc(C#N)cc2[N+](=O)[O-])CCO1.
What is the InChIKey of 4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile?
The InChIKey is PQXKEQBMTBXIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2)8-11(5-6-20-14)16-12-4-3-10(9-15)7-13(12)17(18)19/h3-4,7,11,16H,5-6,8H2,1-2H3.
What are the key properties of 4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile?
4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 78965421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).