[2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate

C20H15N5O4 — CID 23904253

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate
SMILESCc1ccc(OC(=O)Nc2ccc([N+](=O)[O-])cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H15N5O4/c1-13-6-11-19(18(12-13)24-22-16-4-2-3-5-17(16)23-24)29-20(26)21-14-7-9-15(10-8-14)25(27)28/h2-12H,1H3,(H,21,26)
InChIKeyXCWHUCVCZLYFAA-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.25
Rot. Bonds4

About [2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate

[2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate (PubChem CID 23904253) has the molecular formula C20H15N5O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate
PubChem CID23904253
Molecular FormulaC20H15N5O4
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate
SMILESCc1ccc(OC(=O)Nc2ccc([N+](=O)[O-])cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H15N5O4/c1-13-6-11-19(18(12-13)24-22-16-4-2-3-5-17(16)23-24)29-20(26)21-14-7-9-15(10-8-14)25(27)28/h2-12H,1H3,(H,21,26)
InChIKeyXCWHUCVCZLYFAA-UHFFFAOYSA-N
XLogP4.25
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(2-methoxy-5-methylphenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43025512
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
CID 58572101
(4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate
CID 89228013
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(1,3-thiazol-2-yl)acetamide
CID 71832692
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186219
[2-(benzotriazol-2-yl)-5-methylphenyl] benzoate
CID 23991142
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 4264329
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
CID 16764891
[2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenyl] 4-nitrobenzoate
CID 139644366
2-[[3-(2-methoxy-5-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 16817085
4-methoxy-1-(2-methylphenyl)-N-(4-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 8554825

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate (CID 23904253) is [2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate is Cc1ccc(OC(=O)Nc2ccc([N+](=O)[O-])cc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate?
The InChIKey is XCWHUCVCZLYFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4/c1-13-6-11-19(18(12-13)24-22-16-4-2-3-5-17(16)23-24)29-20(26)21-14-7-9-15(10-8-14)25(27)28/h2-12H,1H3,(H,21,26).
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate?
[2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate has a molecular weight of 389.37 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 23904253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).