1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea

C16H15N3O4 — CID 108905776

IUPAC1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea
SMILESCOc1cccc(/C=C/NC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H15N3O4/c1-23-15-7-2-4-12(10-15)8-9-17-16(20)18-13-5-3-6-14(11-13)19(21)22/h2-11H,1H3,(H2,17,18,20)/b9-8+
InChIKeyZNROYSHUHXEKLG-CMDGGOBGSA-N
MW313.31 g/mol
LogP3.40
Rot. Bonds5

About 1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea

1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea (PubChem CID 108905776) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea
PubChem CID108905776
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea
SMILESCOc1cccc(/C=C/NC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H15N3O4/c1-23-15-7-2-4-12(10-15)8-9-17-16(20)18-13-5-3-6-14(11-13)19(21)22/h2-11H,1H3,(H2,17,18,20)/b9-8+
InChIKeyZNROYSHUHXEKLG-CMDGGOBGSA-N
XLogP3.40
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.40
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-[(E)-2-(2-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea
CID 108903915
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)urea
CID 108906934
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
N-[3-[[(E)-2-(4-methoxyphenyl)ethenyl]carbamoylamino]phenyl]acetamide
CID 108907739
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4-nitrophenyl)urea
CID 108906521
1-(2-fluorophenyl)-3-[(E)-2-(3-methoxyphenyl)ethenyl]urea
CID 108905825
(2S)-2-(3-methoxyphenoxy)-N-(3-nitrophenyl)propanamide
CID 30377777
1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-phenylethenyl]urea
CID 108903362
[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate
CID 17341743
1-(2-methoxy-5-nitrophenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907831
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[(E)-2-(3-methoxyphenyl)ethenyl]urea
CID 108905913
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea (CID 108905776) is 1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea is COc1cccc(/C=C/NC(=O)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea?
The InChIKey is ZNROYSHUHXEKLG-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-23-15-7-2-4-12(10-15)8-9-17-16(20)18-13-5-3-6-14(11-13)19(21)22/h2-11H,1H3,(H2,17,18,20)/b9-8+.
What are the key properties of 1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea?
1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea has a molecular weight of 313.31 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(3-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 108905776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).