1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea

C12H13N5O3 — CID 64512305

IUPAC1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea
SMILESCN(Cc1ncc[nH]1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O3/c1-16(8-11-13-5-6-14-11)12(18)15-9-3-2-4-10(7-9)17(19)20/h2-7H,8H2,1H3,(H,13,14)(H,15,18)
InChIKeyDLOOAGWKZDALHH-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.98
Rot. Bonds4

About 1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea

1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea (PubChem CID 64512305) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea
PubChem CID64512305
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea
SMILESCN(Cc1ncc[nH]1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N5O3/c1-16(8-11-13-5-6-14-11)12(18)15-9-3-2-4-10(7-9)17(19)20/h2-7H,8H2,1H3,(H,13,14)(H,15,18)
InChIKeyDLOOAGWKZDALHH-UHFFFAOYSA-N
XLogP1.98
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide
CID 63929130
1-[(2-chlorophenyl)methyl]-1-methyl-3-(3-nitrophenyl)urea
CID 27868402
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 31682826
N-(3,4-dichlorophenyl)-2-[methyl-[(3-nitrophenyl)carbamoyl]amino]acetamide
CID 31680461
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115549162
N-(1H-imidazol-2-yl)-2-(3-nitrophenyl)acetamide
CID 112695684
2-[ethylsulfonyl(methyl)amino]-N-(3-nitrophenyl)acetamide
CID 99818120
4-(ethylamino)-N-(3-nitrophenyl)pyridine-2-carboxamide
CID 62166120
N-(1H-imidazol-2-ylmethyl)-1-(3-nitrophenyl)methanamine
CID 62504703
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 64511704
4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide
CID 64511500

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea (CID 64512305) is 1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea is CN(Cc1ncc[nH]1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea?
The InChIKey is DLOOAGWKZDALHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-16(8-11-13-5-6-14-11)12(18)15-9-3-2-4-10(7-9)17(19)20/h2-7H,8H2,1H3,(H,13,14)(H,15,18).
What are the key properties of 1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea?
1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea has a molecular weight of 275.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylmethyl)-1-methyl-3-(3-nitrophenyl)urea is sourced from PubChem (CID 64512305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).