4-(hydroxymethyl)-3-nitro-N-oxobenzamide

C8H6N2O5 — CID 118508346

IUPAC4-(hydroxymethyl)-3-nitro-N-oxobenzamide
SMILESO=NC(=O)c1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O5/c11-4-6-2-1-5(8(12)9-13)3-7(6)10(14)15/h1-3,11H,4H2
InChIKeyIYXZWAYHNHKOQN-UHFFFAOYSA-N
MW210.15 g/mol
LogP0.99
Rot. Bonds3

About 4-(hydroxymethyl)-3-nitro-N-oxobenzamide

4-(hydroxymethyl)-3-nitro-N-oxobenzamide (PubChem CID 118508346) has the molecular formula C8H6N2O5 and a molecular weight of 210.15 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-nitro-N-oxobenzamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-nitro-N-oxobenzamide
PubChem CID118508346
Molecular FormulaC8H6N2O5
Molecular Weight210.15 g/mol
Exact Mass210.03
IUPAC Name4-(hydroxymethyl)-3-nitro-N-oxobenzamide
SMILESO=NC(=O)c1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O5/c11-4-6-2-1-5(8(12)9-13)3-7(6)10(14)15/h1-3,11H,4H2
InChIKeyIYXZWAYHNHKOQN-UHFFFAOYSA-N
XLogP0.99
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide
CID 163303602
(2-nitro-4-prop-1-enoxyphenyl)methanol
CID 162372488
(2,4,5-trinitrophenyl)methanol
CID 53422846
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-ethyl-3-nitrobenzamide
CID 57169483
[4-(deuteriomethyl)-2-nitrophenyl]methanol
CID 58232059
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
4-[[2-(hydroxymethyl)-4-methylanilino]methyl]-3-nitrobenzoic acid
CID 24766377
(2-nitrophenyl)methanol
CID 11923
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-nitro-N-oxobenzamide?
The IUPAC name of 4-(hydroxymethyl)-3-nitro-N-oxobenzamide (CID 118508346) is 4-(hydroxymethyl)-3-nitro-N-oxobenzamide.
What is the SMILES notation for 4-(hydroxymethyl)-3-nitro-N-oxobenzamide?
The canonical SMILES for 4-(hydroxymethyl)-3-nitro-N-oxobenzamide is O=NC(=O)c1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(hydroxymethyl)-3-nitro-N-oxobenzamide?
The InChIKey is IYXZWAYHNHKOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O5/c11-4-6-2-1-5(8(12)9-13)3-7(6)10(14)15/h1-3,11H,4H2.
What are the key properties of 4-(hydroxymethyl)-3-nitro-N-oxobenzamide?
4-(hydroxymethyl)-3-nitro-N-oxobenzamide has a molecular weight of 210.15 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-nitro-N-oxobenzamide is sourced from PubChem (CID 118508346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).