3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea

C15H18ClN3O4 — CID 86987287

IUPAC3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)N(CC1CCOC1)C1CC1
InChIInChI=1S/C15H18ClN3O4/c16-13-7-12(19(21)22)3-4-14(13)17-15(20)18(11-1-2-11)8-10-5-6-23-9-10/h3-4,7,10-11H,1-2,5-6,8-9H2,(H,17,20)
InChIKeyHJXLAODAENAVHS-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.28
Rot. Bonds5

About 3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea

3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea (PubChem CID 86987287) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is 3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea
PubChem CID86987287
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)N(CC1CCOC1)C1CC1
InChIInChI=1S/C15H18ClN3O4/c16-13-7-12(19(21)22)3-4-14(13)17-15(20)18(11-1-2-11)8-10-5-6-23-9-10/h3-4,7,10-11H,1-2,5-6,8-9H2,(H,17,20)
InChIKeyHJXLAODAENAVHS-UHFFFAOYSA-N
XLogP3.28
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.28
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

3-(2-chloro-3-pyridinyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea
CID 47434717
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
1-(2-chloro-4-nitrophenyl)-3-cyclopropylurea
CID 47196003
methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate
CID 95153456
N-(2-chloro-4-nitrophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60868352
1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 47032244
(2S)-N-(2-chloro-4-nitrophenyl)oxolane-2-carboxamide
CID 7306357
1-cyclopropyl-1-[[(3S)-oxolan-3-yl]methyl]-3-pyridin-2-ylurea
CID 94182434
N-cyclopropyl-3-methyl-4-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 47922463
4-amino-2-chloro-N-cyclopropyl-N-(oxolan-3-ylmethyl)benzamide;hydrochloride
CID 119715180
1-cyclopropyl-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[[(3R)-oxolan-3-yl]methyl]urea
CID 94782047
3-[1-(4-chlorophenyl)ethyl]-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea
CID 86999680

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea?
The IUPAC name of 3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea (CID 86987287) is 3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea.
What is the SMILES notation for 3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea?
The canonical SMILES for 3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)N(CC1CCOC1)C1CC1.
What is the InChIKey of 3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea?
The InChIKey is HJXLAODAENAVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c16-13-7-12(19(21)22)3-4-14(13)17-15(20)18(11-1-2-11)8-10-5-6-23-9-10/h3-4,7,10-11H,1-2,5-6,8-9H2,(H,17,20).
What are the key properties of 3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea?
3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea has a molecular weight of 339.78 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea is sourced from PubChem (CID 86987287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).