[2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate

C16H16N2O6 — CID 151877722

IUPAC[2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1Cc1ccccc1OC(N)=O
InChIInChI=1S/C16H16N2O6/c1-22-14-9-12(18(20)21)15(23-2)8-11(14)7-10-5-3-4-6-13(10)24-16(17)19/h3-6,8-9H,7H2,1-2H3,(H2,17,19)
InChIKeySOAPJHLAIYUMFJ-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.66
Rot. Bonds6

About [2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate

[2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate (PubChem CID 151877722) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is [2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate.

Molecular Properties

Compound Name[2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate
PubChem CID151877722
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name[2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1Cc1ccccc1OC(N)=O
InChIInChI=1S/C16H16N2O6/c1-22-14-9-12(18(20)21)15(23-2)8-11(14)7-10-5-3-4-6-13(10)24-16(17)19/h3-6,8-9H,7H2,1-2H3,(H2,17,19)
InChIKeySOAPJHLAIYUMFJ-UHFFFAOYSA-N
XLogP2.66
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
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

[2-[(2,5-diethoxy-4-nitrophenyl)methyl]phenyl] carbamate
CID 150318570
4-fluoro-2-methoxy-1-[(2-nitrophenyl)methyl]benzene
CID 122463913
5-benzyl-4-methoxy-2-nitroaniline
CID 59627197
2-(2-fluorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61077891
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
2-(2-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079905
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-phenylphenyl)methyl]ethanamine
CID 175819744
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate?
The IUPAC name of [2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate (CID 151877722) is [2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate.
What is the SMILES notation for [2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate?
The canonical SMILES for [2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate is COc1cc([N+](=O)[O-])c(OC)cc1Cc1ccccc1OC(N)=O.
What is the InChIKey of [2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate?
The InChIKey is SOAPJHLAIYUMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-22-14-9-12(18(20)21)15(23-2)8-11(14)7-10-5-3-4-6-13(10)24-16(17)19/h3-6,8-9H,7H2,1-2H3,(H2,17,19).
What are the key properties of [2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate?
[2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate has a molecular weight of 332.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate is sourced from PubChem (CID 151877722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).