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

C12H16N4O3 — CID 75484288

IUPAC1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea
SMILESCN(CCC1CC1)C(=O)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-15(7-5-9-2-3-9)12(17)14-10-4-6-13-8-11(10)16(18)19/h4,6,8-9H,2-3,5,7H2,1H3,(H,13,14,17)
InChIKeyBJLSTKARCAENDI-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.25
Rot. Bonds5

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

1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea (PubChem CID 75484288) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea
PubChem CID75484288
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea
SMILESCN(CCC1CC1)C(=O)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3/c1-15(7-5-9-2-3-9)12(17)14-10-4-6-13-8-11(10)16(18)19/h4,6,8-9H,2-3,5,7H2,1H3,(H,13,14,17)
InChIKeyBJLSTKARCAENDI-UHFFFAOYSA-N
XLogP2.25
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
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

1-(2-cyanoethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea
CID 75484284
1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea
CID 84599352
N-(3-nitro-4-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 84599457
2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid
CID 64668069
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-1-methyl-3-(3-nitro-4-pyridinyl)urea
CID 124616828
N,N-dimethyl-2-[(3-nitro-4-pyridinyl)amino]propanamide
CID 54950233
N'-(3-nitro-4-pyridinyl)acetohydrazide
CID 3851780
4-N-(3-nitro-4-pyridinyl)cyclohexane-1,4-diamine
CID 62318502
(2S,3S)-3-methyl-N-(3-nitro-4-pyridinyl)-2-phenylazetidine-1-carboxamide
CID 99584076
1-(3-fluoropropyl)-3-(3-nitro-4-pyridinyl)urea
CID 75519136
1-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]ethanol
CID 63239113
3-(2,3-dimethylphenyl)-1-methyl-1-[2-(oxan-4-yl)ethyl]urea
CID 72849512

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea?
The IUPAC name of 1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea (CID 75484288) is 1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea.
What is the SMILES notation for 1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea?
The canonical SMILES for 1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea is CN(CCC1CC1)C(=O)Nc1ccncc1[N+](=O)[O-].
What is the InChIKey of 1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea?
The InChIKey is BJLSTKARCAENDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-15(7-5-9-2-3-9)12(17)14-10-4-6-13-8-11(10)16(18)19/h4,6,8-9H,2-3,5,7H2,1H3,(H,13,14,17).
What are the key properties of 1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea?
1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea has a molecular weight of 264.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-1-methyl-3-(3-nitro-4-pyridinyl)urea is sourced from PubChem (CID 75484288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).