1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea

C10H11N5O3 — CID 75484284

IUPAC1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea
SMILESCN(CCC#N)C(=O)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O3/c1-14(6-2-4-11)10(16)13-8-3-5-12-7-9(8)15(17)18/h3,5,7H,2,6H2,1H3,(H,12,13,16)
InChIKeyYZRUAKQAEFBGAZ-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.37
Rot. Bonds4

About 1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea

1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea (PubChem CID 75484284) has the molecular formula C10H11N5O3 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea
PubChem CID75484284
Molecular FormulaC10H11N5O3
Molecular Weight249.23 g/mol
Exact Mass249.09
IUPAC Name1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea
SMILESCN(CCC#N)C(=O)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O3/c1-14(6-2-4-11)10(16)13-8-3-5-12-7-9(8)15(17)18/h3,5,7H,2,6H2,1H3,(H,12,13,16)
InChIKeyYZRUAKQAEFBGAZ-UHFFFAOYSA-N
XLogP1.37
TPSA112.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea
CID 75484288
1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea
CID 84599352
N-(2-cyanoethyl)-4-hydrazinyl-N-methylpyridine-3-carboxamide
CID 81255891
N,N-dimethyl-2-[(3-nitro-4-pyridinyl)amino]propanamide
CID 54950233
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
CID 116656212
N'-(3-nitro-4-pyridinyl)acetohydrazide
CID 3851780
1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea
CID 75519136
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 3668090
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea
CID 124616828
1-ethyl-3-(3-fluoro-4-pyridinyl)-1-methylurea
CID 103886199
N-(2-cyanoethyl)-3-fluoro-N-methylpyridine-4-carboxamide
CID 64949290

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea (CID 75484284) is 1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea is CN(CCC#N)C(=O)Nc1ccncc1[N+](=O)[O-].
What is the InChIKey of 1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea?
The InChIKey is YZRUAKQAEFBGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3/c1-14(6-2-4-11)10(16)13-8-3-5-12-7-9(8)15(17)18/h3,5,7H,2,6H2,1H3,(H,12,13,16).
What are the key properties of 1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea?
1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea has a molecular weight of 249.23 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea is sourced from PubChem (CID 75484284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).