(2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal

C17H18N2O7 — CID 173315018

IUPAC(2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal
SMILESO=CCCOCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CO
InChIInChI=1S/C10H11NO4.C7H7NO3/c12-6-3-7-15-8-9-4-1-2-5-10(9)11(13)14;9-5-6-3-1-2-4-7(6)8(10)11/h1-2,4-6H,3,7-8H2;1-4,9H,5H2
InChIKeyWBQJYEQPEQTRIG-UHFFFAOYSA-N
MW362.34 g/mol
LogP2.79
Rot. Bonds8

About (2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal

(2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal (PubChem CID 173315018) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is (2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal.

Molecular Properties

Compound Name(2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal
PubChem CID173315018
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name(2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal
SMILESO=CCCOCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CO
InChIInChI=1S/C10H11NO4.C7H7NO3/c12-6-3-7-15-8-9-4-1-2-5-10(9)11(13)14;9-5-6-3-1-2-4-7(6)8(10)11/h1-2,4-6H,3,7-8H2;1-4,9H,5H2
InChIKeyWBQJYEQPEQTRIG-UHFFFAOYSA-N
XLogP2.79
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)methanol
CID 11923
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methoxymethanamine
CID 175012109
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891831
2-[2-[(2-nitrophenyl)methoxy]phenoxy]acetaldehyde
CID 11500210
1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene
CID 107348688
[3-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanol
CID 61391476
(2-nitrophenyl)methyl carbamate
CID 21490181
[2-(2-nitrophenoxy)phenyl]methanol
CID 54915252
(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal?
The IUPAC name of (2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal (CID 173315018) is (2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal.
What is the SMILES notation for (2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal?
The canonical SMILES for (2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal is O=CCCOCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CO.
What is the InChIKey of (2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal?
The InChIKey is WBQJYEQPEQTRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.C7H7NO3/c12-6-3-7-15-8-9-4-1-2-5-10(9)11(13)14;9-5-6-3-1-2-4-7(6)8(10)11/h1-2,4-6H,3,7-8H2;1-4,9H,5H2.
What are the key properties of (2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal?
(2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal has a molecular weight of 362.34 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal is sourced from PubChem (CID 173315018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).