1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea

C13H17N3O4 — CID 110908553

IUPAC1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)N(CCO)C1CC1
InChIInChI=1S/C13H17N3O4/c17-7-6-15(11-4-5-11)13(18)14-9-10-2-1-3-12(8-10)16(19)20/h1-3,8,11,17H,4-7,9H2,(H,14,18)
InChIKeyWKXCEKOIIVKDNV-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.26
Rot. Bonds6

About 1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea

1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea (PubChem CID 110908553) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea
PubChem CID110908553
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)N(CCO)C1CC1
InChIInChI=1S/C13H17N3O4/c17-7-6-15(11-4-5-11)13(18)14-9-10-2-1-3-12(8-10)16(19)20/h1-3,8,11,17H,4-7,9H2,(H,14,18)
InChIKeyWKXCEKOIIVKDNV-UHFFFAOYSA-N
XLogP1.26
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.26
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

1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea
CID 110908555
3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid
CID 122018507
N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine
CID 62976814
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
1-cyclopropyl-1-(2-hydroxyethyl)-3-(4-nitrophenyl)urea
CID 43429980
4-hydroxy-N-[(3-nitrophenyl)methyl]butanamide
CID 79192767
2-(cyclopropylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62505597
4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
CID 62503684
1-cyclopropyl-1-(2-hydroxyethyl)-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 110896104
1-cyclopropyl-1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110895460
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea?
The IUPAC name of 1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea (CID 110908553) is 1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea?
The canonical SMILES for 1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea is O=C(NCc1cccc([N+](=O)[O-])c1)N(CCO)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea?
The InChIKey is WKXCEKOIIVKDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-7-6-15(11-4-5-11)13(18)14-9-10-2-1-3-12(8-10)16(19)20/h1-3,8,11,17H,4-7,9H2,(H,14,18).
What are the key properties of 1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea?
1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea has a molecular weight of 279.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]urea is sourced from PubChem (CID 110908553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).