1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea

C13H17N3O4 — CID 111437454

IUPAC1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)NCC1(O)CCC1
InChIInChI=1S/C13H17N3O4/c1-9-3-4-10(16(19)20)7-11(9)15-12(17)14-8-13(18)5-2-6-13/h3-4,7,18H,2,5-6,8H2,1H3,(H2,14,15,17)
InChIKeyJJZGICPUITYDLH-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.94
Rot. Bonds4

About 1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea

1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea (PubChem CID 111437454) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea
PubChem CID111437454
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)NCC1(O)CCC1
InChIInChI=1S/C13H17N3O4/c1-9-3-4-10(16(19)20)7-11(9)15-12(17)14-8-13(18)5-2-6-13/h3-4,7,18H,2,5-6,8H2,1H3,(H2,14,15,17)
InChIKeyJJZGICPUITYDLH-UHFFFAOYSA-N
XLogP1.94
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.94
H-Bond Donors ≤ 53
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-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
1-(5-bromo-2-methylphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103612
4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122073503
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437547
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
1-[(1-hydroxycyclobutyl)methyl]-3-[4-(4-nitrophenyl)butyl]urea
CID 111444253
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 115753946
2-cyano-N-(2-methyl-5-nitrophenyl)butanamide
CID 114009708
trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide
CID 2327600
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
1-(4-chloro-2-methylphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103409

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea (CID 111437454) is 1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea.
What is the SMILES notation for 1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea is Cc1ccc([N+](=O)[O-])cc1NC(=O)NCC1(O)CCC1.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea?
The InChIKey is JJZGICPUITYDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-3-4-10(16(19)20)7-11(9)15-12(17)14-8-13(18)5-2-6-13/h3-4,7,18H,2,5-6,8H2,1H3,(H2,14,15,17).
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea?
1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea has a molecular weight of 279.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea is sourced from PubChem (CID 111437454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).