methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate

C12H11N5O5 — CID 6422976

IUPACmethyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate
SMILESCOC(=O)Nc1nc[nH]c1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N5O5/c1-22-12(19)16-10-9(13-6-14-10)11(18)15-7-3-2-4-8(5-7)17(20)21/h2-6H,1H3,(H,13,14)(H,15,18)(H,16,19)
InChIKeyBMBFDFKAADACPU-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.75
Rot. Bonds4

About methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate

methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate (PubChem CID 6422976) has the molecular formula C12H11N5O5 and a molecular weight of 305.25 g/mol. Its IUPAC name is methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate
PubChem CID6422976
Molecular FormulaC12H11N5O5
Molecular Weight305.25 g/mol
Exact Mass305.08
IUPAC Namemethyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate
SMILESCOC(=O)Nc1nc[nH]c1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N5O5/c1-22-12(19)16-10-9(13-6-14-10)11(18)15-7-3-2-4-8(5-7)17(20)21/h2-6H,1H3,(H,13,14)(H,15,18)(H,16,19)
InChIKeyBMBFDFKAADACPU-UHFFFAOYSA-N
XLogP1.75
TPSA139.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.75
H-Bond Donors ≤ 53
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

methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
N-(3-nitrophenyl)pyrimidine-4-carboxamide
CID 140508331
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 926631
2,3-difluoro-N-(3-nitrophenyl)pyridine-4-carboxamide
CID 105380312
N-(3-nitrophenyl)-2-oxo-5-(3,4,5-trimethoxyphenyl)-1,3-dihydroimidazole-4-carboxamide
CID 54583670
5-hydroxy-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-dicarboxamide
CID 15745029
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
propyl N-(3-nitrophenyl)carbamate
CID 522989
3-methoxy-N-(3-nitrophenyl)but-2-enamide
CID 54522333
5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9040810

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate?
The IUPAC name of methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate (CID 6422976) is methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate?
The canonical SMILES for methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate is COC(=O)Nc1nc[nH]c1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate?
The InChIKey is BMBFDFKAADACPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O5/c1-22-12(19)16-10-9(13-6-14-10)11(18)15-7-3-2-4-8(5-7)17(20)21/h2-6H,1H3,(H,13,14)(H,15,18)(H,16,19).
What are the key properties of methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate?
methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate has a molecular weight of 305.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[(3-nitrophenyl)carbamoyl]-1H-imidazol-4-yl]carbamate is sourced from PubChem (CID 6422976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).