methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate

C15H17N3O4 — CID 135153854

IUPACmethyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ccc(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17N3O4/c1-22-15(19)11-3-5-12(6-4-11)17-13-7-2-10(9-16)8-14(13)18(20)21/h2,7-8,11-12,17H,3-6H2,1H3
InChIKeyYBXOKCOEIRQWBB-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.61
Rot. Bonds4

About methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate

methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate (PubChem CID 135153854) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
PubChem CID135153854
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Namemethyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ccc(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17N3O4/c1-22-15(19)11-3-5-12(6-4-11)17-13-7-2-10(9-16)8-14(13)18(20)21/h2,7-8,11-12,17H,3-6H2,1H3
InChIKeyYBXOKCOEIRQWBB-UHFFFAOYSA-N
XLogP2.61
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate
CID 142331175
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
CID 78965421
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
(2R)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795883

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate (CID 135153854) is methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2ccc(C#N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate?
The InChIKey is YBXOKCOEIRQWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-22-15(19)11-3-5-12(6-4-11)17-13-7-2-10(9-16)8-14(13)18(20)21/h2,7-8,11-12,17H,3-6H2,1H3.
What are the key properties of methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate?
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 135153854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).