3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one

C15H12N2O5 — CID 17175103

IUPAC3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(Cn2c(=O)oc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O5/c1-21-13-7-6-10(8-12(13)17(19)20)9-16-11-4-2-3-5-14(11)22-15(16)18/h2-8H,9H2,1H3
InChIKeyJNSVZHHXSLQXPR-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.56
Rot. Bonds4

About 3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one

3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 17175103) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID17175103
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(Cn2c(=O)oc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O5/c1-21-13-7-6-10(8-12(13)17(19)20)9-16-11-4-2-3-5-14(11)22-15(16)18/h2-8H,9H2,1H3
InChIKeyJNSVZHHXSLQXPR-UHFFFAOYSA-N
XLogP2.56
TPSA87.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde
CID 62019739
1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 87012524
1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one
CID 116624304
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
CID 1424792
3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 62208000
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 19259684
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
CID 119926501
1-[(4-methoxy-3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113726
[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
CID 87013412

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one (CID 17175103) is 3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one is COc1ccc(Cn2c(=O)oc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is JNSVZHHXSLQXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-21-13-7-6-10(8-12(13)17(19)20)9-16-11-4-2-3-5-14(11)22-15(16)18/h2-8H,9H2,1H3.
What are the key properties of 3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one?
3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 300.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 17175103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).