(3,4-dimethoxyphenyl) nitroformate

C9H9NO6 — CID 57088583

IUPAC(3,4-dimethoxyphenyl) nitroformate
SMILESCOc1ccc(OC(=O)[N+](=O)[O-])cc1OC
InChIInChI=1S/C9H9NO6/c1-14-7-4-3-6(5-8(7)15-2)16-9(11)10(12)13/h3-5H,1-2H3
InChIKeyPJBYUGMUBWYGRE-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.48
Rot. Bonds3

About (3,4-dimethoxyphenyl) nitroformate

(3,4-dimethoxyphenyl) nitroformate (PubChem CID 57088583) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl) nitroformate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl) nitroformate
PubChem CID57088583
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name(3,4-dimethoxyphenyl) nitroformate
SMILESCOc1ccc(OC(=O)[N+](=O)[O-])cc1OC
InChIInChI=1S/C9H9NO6/c1-14-7-4-3-6(5-8(7)15-2)16-9(11)10(12)13/h3-5H,1-2H3
InChIKeyPJBYUGMUBWYGRE-UHFFFAOYSA-N
XLogP1.48
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.48
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

(3,4-dimethoxyphenyl) acetate
CID 593001
(3,4-dimethoxyphenyl) methyl carbonate
CID 175298051
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
(4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate
CID 71370967
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081
1,2-dimethoxy-4-(2-nitrophenoxy)benzene
CID 11369382
(4-methoxy-3-propan-2-yloxyphenyl) acetate
CID 10656751
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
[3-methoxy-4-[2-methoxy-4-(2-methylidene-3-nitrooxyhexanoyl)oxyphenoxy]phenyl] 2-methylidene-3-nitrooxyhexanoate
CID 142756525
(4-ethynyl-3-methoxyphenyl) carbamate
CID 175536967
(2-methoxy-4-methoxycarbonyloxyphenyl) methanesulfonate
CID 88541783

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl) nitroformate?
The IUPAC name of (3,4-dimethoxyphenyl) nitroformate (CID 57088583) is (3,4-dimethoxyphenyl) nitroformate.
What is the SMILES notation for (3,4-dimethoxyphenyl) nitroformate?
The canonical SMILES for (3,4-dimethoxyphenyl) nitroformate is COc1ccc(OC(=O)[N+](=O)[O-])cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl) nitroformate?
The InChIKey is PJBYUGMUBWYGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-14-7-4-3-6(5-8(7)15-2)16-9(11)10(12)13/h3-5H,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl) nitroformate?
(3,4-dimethoxyphenyl) nitroformate has a molecular weight of 227.17 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl) nitroformate is sourced from PubChem (CID 57088583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).