(2-nitrophenyl)methyl 2,2-dihydroxyacetate

C9H9NO6 — CID 70483540

IUPAC(2-nitrophenyl)methyl 2,2-dihydroxyacetate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])C(O)O
InChIInChI=1S/C9H9NO6/c11-8(12)9(13)16-5-6-3-1-2-4-7(6)10(14)15/h1-4,8,11-12H,5H2
InChIKeyWINNZSAQZMDBLV-UHFFFAOYSA-N
MW227.17 g/mol
LogP-0.05
Rot. Bonds4

About (2-nitrophenyl)methyl 2,2-dihydroxyacetate

(2-nitrophenyl)methyl 2,2-dihydroxyacetate (PubChem CID 70483540) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2,2-dihydroxyacetate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2,2-dihydroxyacetate
PubChem CID70483540
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name(2-nitrophenyl)methyl 2,2-dihydroxyacetate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])C(O)O
InChIInChI=1S/C9H9NO6/c11-8(12)9(13)16-5-6-3-1-2-4-7(6)10(14)15/h1-4,8,11-12H,5H2
InChIKeyWINNZSAQZMDBLV-UHFFFAOYSA-N
XLogP-0.05
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl)methyl carbamate
CID 21490181
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
(2-nitrophenyl)methyl deuteriophosphanylformate
CID 59423019
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methoxymethanamine
CID 175012109
(Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one
CID 153333064
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
(2-nitrophenyl)methyl N-[4-(1,2-dihydroxyethyl)phenyl]carbamate
CID 132556756
(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
CID 7193290

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2,2-dihydroxyacetate?
The IUPAC name of (2-nitrophenyl)methyl 2,2-dihydroxyacetate (CID 70483540) is (2-nitrophenyl)methyl 2,2-dihydroxyacetate.
What is the SMILES notation for (2-nitrophenyl)methyl 2,2-dihydroxyacetate?
The canonical SMILES for (2-nitrophenyl)methyl 2,2-dihydroxyacetate is O=C(OCc1ccccc1[N+](=O)[O-])C(O)O.
What is the InChIKey of (2-nitrophenyl)methyl 2,2-dihydroxyacetate?
The InChIKey is WINNZSAQZMDBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c11-8(12)9(13)16-5-6-3-1-2-4-7(6)10(14)15/h1-4,8,11-12H,5H2.
What are the key properties of (2-nitrophenyl)methyl 2,2-dihydroxyacetate?
(2-nitrophenyl)methyl 2,2-dihydroxyacetate has a molecular weight of 227.17 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2,2-dihydroxyacetate is sourced from PubChem (CID 70483540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).