methyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate

C22H19N3O4 — CID 159248331

IUPACmethyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(NCc1ccc(-c2ccccc2C#N)cc1)[N+](=O)[O-]
InChIInChI=1S/C22H19N3O4/c1-29-21(26)20-8-4-5-13-22(20,25(27)28)24-15-16-9-11-17(12-10-16)19-7-3-2-6-18(19)14-23/h2-13,20,24H,15H2,1H3
InChIKeyKUYQELZEUUZSPQ-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.20
Rot. Bonds6

About methyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate

methyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate (PubChem CID 159248331) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate
PubChem CID159248331
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Namemethyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1(NCc1ccc(-c2ccccc2C#N)cc1)[N+](=O)[O-]
InChIInChI=1S/C22H19N3O4/c1-29-21(26)20-8-4-5-13-22(20,25(27)28)24-15-16-9-11-17(12-10-16)19-7-3-2-6-18(19)14-23/h2-13,20,24H,15H2,1H3
InChIKeyKUYQELZEUUZSPQ-UHFFFAOYSA-N
XLogP3.20
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-[[4-(2-cyanophenyl)phenyl]methyl]-1-methoxycyclopropane-1-carboxamide
CID 166239850
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
N-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxopentanamide
CID 141078300
2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid
CID 67804335
methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
CID 10874596
3-[4-(2-cyanophenyl)phenyl]propanoic acid
CID 1394467
2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-oxo-2-propan-2-ylheptanoic acid
CID 59718054
N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide
CID 139663825
methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-isocyanato-3-methoxybenzoate
CID 87871091
methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate
CID 18693016
[4-(2-cyanophenyl)phenyl]methylazanium
CID 34364496
4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-methoxy-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
CID 70950223

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate (CID 159248331) is methyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=CC1(NCc1ccc(-c2ccccc2C#N)cc1)[N+](=O)[O-].
What is the InChIKey of methyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is KUYQELZEUUZSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-29-21(26)20-8-4-5-13-22(20,25(27)28)24-15-16-9-11-17(12-10-16)19-7-3-2-6-18(19)14-23/h2-13,20,24H,15H2,1H3.
What are the key properties of methyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate?
methyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-(2-cyanophenyl)phenyl]methylamino]-6-nitrocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 159248331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).