3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea

C16H16ClN3O5 — CID 134095294

IUPAC3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1ccc(COc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C16H16ClN3O5/c1-19(24-2)16(21)18-12-4-3-11(15(17)9-12)10-25-14-7-5-13(6-8-14)20(22)23/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyVUIDYCDQLPLQCB-UHFFFAOYSA-N
MW365.77 g/mol
LogP3.85
Rot. Bonds6

About 3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea

3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea (PubChem CID 134095294) has the molecular formula C16H16ClN3O5 and a molecular weight of 365.77 g/mol. Its IUPAC name is 3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea
PubChem CID134095294
Molecular FormulaC16H16ClN3O5
Molecular Weight365.77 g/mol
Exact Mass365.08
IUPAC Name3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1ccc(COc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C16H16ClN3O5/c1-19(24-2)16(21)18-12-4-3-11(15(17)9-12)10-25-14-7-5-13(6-8-14)20(22)23/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyVUIDYCDQLPLQCB-UHFFFAOYSA-N
XLogP3.85
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid
CID 102670198
N-(3-chloro-4-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38763807
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770418
1-(3,4-dichlorophenyl)-3-[5-[(4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367436
N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide
CID 86845100
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-(3,4-difluorophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632328
N-[(4-nitrophenyl)carbamoyl]-2-[4-[2-[(4-nitrophenyl)carbamoylamino]-2-oxoethoxy]phenoxy]acetamide
CID 11981942
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-1-methoxy-1-methylurea
CID 12953558
1-(4-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
CID 18871035

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea?
The IUPAC name of 3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea (CID 134095294) is 3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea.
What is the SMILES notation for 3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea?
The canonical SMILES for 3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea is CON(C)C(=O)Nc1ccc(COc2ccc([N+](=O)[O-])cc2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea?
The InChIKey is VUIDYCDQLPLQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5/c1-19(24-2)16(21)18-12-4-3-11(15(17)9-12)10-25-14-7-5-13(6-8-14)20(22)23/h3-9H,10H2,1-2H3,(H,18,21).
What are the key properties of 3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea?
3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea has a molecular weight of 365.77 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(4-nitrophenoxy)methyl]phenyl]-1-methoxy-1-methylurea is sourced from PubChem (CID 134095294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).