(3-methoxyphenyl) (4-nitrophenyl) carbonate

C14H11NO6 — CID 67038917

IUPAC(3-methoxyphenyl) (4-nitrophenyl) carbonate
SMILESCOc1cccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H11NO6/c1-19-12-3-2-4-13(9-12)21-14(16)20-11-7-5-10(6-8-11)15(17)18/h2-9H,1H3
InChIKeyLTSGNPVHAKKLNB-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.18
Rot. Bonds4

About (3-methoxyphenyl) (4-nitrophenyl) carbonate

(3-methoxyphenyl) (4-nitrophenyl) carbonate (PubChem CID 67038917) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is (3-methoxyphenyl) (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(3-methoxyphenyl) (4-nitrophenyl) carbonate
PubChem CID67038917
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name(3-methoxyphenyl) (4-nitrophenyl) carbonate
SMILESCOc1cccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H11NO6/c1-19-12-3-2-4-13(9-12)21-14(16)20-11-7-5-10(6-8-11)15(17)18/h2-9H,1H3
InChIKeyLTSGNPVHAKKLNB-UHFFFAOYSA-N
XLogP3.18
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.18
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
(4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate
CID 14347314
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
[3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate
CID 132783195
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
1-[2-(3-methoxyphenoxy)-5-nitrophenyl]ethanone
CID 62873224
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
(4-nitrophenyl) (E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]prop-2-enoate
CID 70374210
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) (4-nitrophenyl) carbonate?
The IUPAC name of (3-methoxyphenyl) (4-nitrophenyl) carbonate (CID 67038917) is (3-methoxyphenyl) (4-nitrophenyl) carbonate.
What is the SMILES notation for (3-methoxyphenyl) (4-nitrophenyl) carbonate?
The canonical SMILES for (3-methoxyphenyl) (4-nitrophenyl) carbonate is COc1cccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (3-methoxyphenyl) (4-nitrophenyl) carbonate?
The InChIKey is LTSGNPVHAKKLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c1-19-12-3-2-4-13(9-12)21-14(16)20-11-7-5-10(6-8-11)15(17)18/h2-9H,1H3.
What are the key properties of (3-methoxyphenyl) (4-nitrophenyl) carbonate?
(3-methoxyphenyl) (4-nitrophenyl) carbonate has a molecular weight of 289.24 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) (4-nitrophenyl) carbonate is sourced from PubChem (CID 67038917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).