1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

C14H20ClN3O4 — CID 111473101

IUPAC1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O4/c1-9(19)7-14(2,3)8-16-13(20)17-10-4-5-11(15)12(6-10)18(21)22/h4-6,9,19H,7-8H2,1-3H3,(H2,16,17,20)
InChIKeyOATDXTNRDVMQEI-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.17
Rot. Bonds6

About 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111473101) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111473101
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O4/c1-9(19)7-14(2,3)8-16-13(20)17-10-4-5-11(15)12(6-10)18(21)22/h4-6,9,19H,7-8H2,1-3H3,(H2,16,17,20)
InChIKeyOATDXTNRDVMQEI-UHFFFAOYSA-N
XLogP3.17
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.17
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-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473269
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473100
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 47032332
1-(3-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473570
2-[(4-chloro-3-nitrophenyl)carbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 55818009
(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107812019
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-propan-2-ylphenyl)urea
CID 111473397
1-(4-chloro-3-nitrophenyl)-3-(2-ethoxyethyl)urea
CID 47248429
2-amino-N-(4-chloro-3-nitrophenyl)-2-methylpropanamide
CID 61266189
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
N'-tert-butyl-N-(4-chloro-3-nitrophenyl)oxamide
CID 108506810

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111473101) is 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is OATDXTNRDVMQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O4/c1-9(19)7-14(2,3)8-16-13(20)17-10-4-5-11(15)12(6-10)18(21)22/h4-6,9,19H,7-8H2,1-3H3,(H2,16,17,20).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 329.78 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111473101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).