2-benzamidoethyl nitrate

C9H10N2O4 — CID 10536408

IUPAC2-benzamidoethyl nitrate
SMILESO=C(NCCO[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C9H10N2O4/c12-9(8-4-2-1-3-5-8)10-6-7-15-11(13)14/h1-5H,6-7H2,(H,10,12)
InChIKeyGZDAQQXENFCXKS-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.62
Rot. Bonds5

About 2-benzamidoethyl nitrate

2-benzamidoethyl nitrate (PubChem CID 10536408) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-benzamidoethyl nitrate.

Molecular Properties

Compound Name2-benzamidoethyl nitrate
PubChem CID10536408
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name2-benzamidoethyl nitrate
SMILESO=C(NCCO[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C9H10N2O4/c12-9(8-4-2-1-3-5-8)10-6-7-15-11(13)14/h1-5H,6-7H2,(H,10,12)
InChIKeyGZDAQQXENFCXKS-UHFFFAOYSA-N
XLogP0.62
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
CID 3017561
2-[(2-hydroxybenzoyl)amino]ethyl nitrate
CID 23176246
phenyl N-(2-nitrooxyethyl)carbamate
CID 15839956
N-[2-[2-(methylamino)ethoxy]ethyl]benzamide
CID 166579726
2-[(2-phenylethanethioyl)amino]ethyl nitrate
CID 86750043
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
N-[2-[2-(2-chloroethoxy)ethoxy]ethyl]benzamide
CID 126723293
2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethyl nitrate
CID 11558535
S-(2-benzamidoethyl) ethanethioate
CID 24975049
2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate
CID 18717838
3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide
CID 563554

Frequently Asked Questions

What is the IUPAC name of 2-benzamidoethyl nitrate?
The IUPAC name of 2-benzamidoethyl nitrate (CID 10536408) is 2-benzamidoethyl nitrate.
What is the SMILES notation for 2-benzamidoethyl nitrate?
The canonical SMILES for 2-benzamidoethyl nitrate is O=C(NCCO[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-benzamidoethyl nitrate?
The InChIKey is GZDAQQXENFCXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c12-9(8-4-2-1-3-5-8)10-6-7-15-11(13)14/h1-5H,6-7H2,(H,10,12).
What are the key properties of 2-benzamidoethyl nitrate?
2-benzamidoethyl nitrate has a molecular weight of 210.19 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamidoethyl nitrate is sourced from PubChem (CID 10536408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).