1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate

C11H13NO7 — CID 18763577

IUPAC1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate
SMILESCOc1ccc(C(C)OC(=O)O)c([N+](=O)[O-])c1OC
InChIInChI=1S/C11H13NO7/c1-6(19-11(13)14)7-4-5-8(17-2)10(18-3)9(7)12(15)16/h4-6H,1-3H3,(H,13,14)
InChIKeyKJTFTHXSUHDXSK-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.37
Rot. Bonds5

About 1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate

1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate (PubChem CID 18763577) has the molecular formula C11H13NO7 and a molecular weight of 271.23 g/mol. Its IUPAC name is 1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate.

Molecular Properties

Compound Name1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate
PubChem CID18763577
Molecular FormulaC11H13NO7
Molecular Weight271.23 g/mol
Exact Mass271.07
IUPAC Name1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate
SMILESCOc1ccc(C(C)OC(=O)O)c([N+](=O)[O-])c1OC
InChIInChI=1S/C11H13NO7/c1-6(19-11(13)14)7-4-5-8(17-2)10(18-3)9(7)12(15)16/h4-6H,1-3H3,(H,13,14)
InChIKeyKJTFTHXSUHDXSK-UHFFFAOYSA-N
XLogP2.37
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.37
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-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate
CID 102413831
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
(2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid
CID 102169358
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168
4-methoxy-3-nitrophthalic acid
CID 22663212
dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate
CID 150156401
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641
6-methoxy-2,4-dimethyl-3-nitrobenzoic acid
CID 50883102
2-(3,4-dimethoxy-2-propan-2-yloxyphenyl)-2-hydroxyacetic acid
CID 117428843
2-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 117328303

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate?
The IUPAC name of 1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate (CID 18763577) is 1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate.
What is the SMILES notation for 1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate?
The canonical SMILES for 1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate is COc1ccc(C(C)OC(=O)O)c([N+](=O)[O-])c1OC.
What is the InChIKey of 1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate?
The InChIKey is KJTFTHXSUHDXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7/c1-6(19-11(13)14)7-4-5-8(17-2)10(18-3)9(7)12(15)16/h4-6H,1-3H3,(H,13,14).
What are the key properties of 1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate?
1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate has a molecular weight of 271.23 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate is sourced from PubChem (CID 18763577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).