2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate

C8H10N2O4S — CID 23367112

IUPAC2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate
SMILESCc1ccsc1C(=O)NCCO[N+](=O)[O-]
InChIInChI=1S/C8H10N2O4S/c1-6-2-5-15-7(6)8(11)9-3-4-14-10(12)13/h2,5H,3-4H2,1H3,(H,9,11)
InChIKeyKJNHDVFPLRPHSK-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.99
Rot. Bonds5

About 2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate

2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate (PubChem CID 23367112) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate.

Molecular Properties

Compound Name2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate
PubChem CID23367112
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate
SMILESCc1ccsc1C(=O)NCCO[N+](=O)[O-]
InChIInChI=1S/C8H10N2O4S/c1-6-2-5-15-7(6)8(11)9-3-4-14-10(12)13/h2,5H,3-4H2,1H3,(H,9,11)
InChIKeyKJNHDVFPLRPHSK-UHFFFAOYSA-N
XLogP0.99
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-(ethylamino)ethyl]-3-methylthiophene-2-carboxamide;hydrochloride
CID 119505169
N-(aminomethyl)-3-methylthiophene-2-carboxamide
CID 169257485
N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylthiophene-2-carboxamide
CID 27883847
N-[3-(ethylamino)propyl]-3-methylthiophene-2-carboxamide
CID 43601705
N-(5-iodopentyl)-3-methylthiophene-2-carboxamide
CID 107322386
3-methyl-N-[2-(2-methylphenyl)ethyl]thiophene-2-carboxamide
CID 31250662
3-methyl-N-prop-2-ynylthiophene-2-carboxamide
CID 39911816
3-methyl-N-(2-methylprop-2-enyl)thiophene-2-carboxamide
CID 114618529
N-[2-(4-chlorophenyl)ethyl]-3-methylthiophene-2-carboxamide
CID 27646619
N-(cyclobutylmethyl)-3-methylthiophene-2-carboxamide
CID 94169217
N-[2-(2-methoxyphenyl)ethyl]-3-methylthiophene-2-carboxamide
CID 31115178
3-methyl-N-(3-methylsulfinylbutyl)thiophene-2-carboxamide
CID 71847384

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate?
The IUPAC name of 2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate (CID 23367112) is 2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate.
What is the SMILES notation for 2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate?
The canonical SMILES for 2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate is Cc1ccsc1C(=O)NCCO[N+](=O)[O-].
What is the InChIKey of 2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate?
The InChIKey is KJNHDVFPLRPHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-6-2-5-15-7(6)8(11)9-3-4-14-10(12)13/h2,5H,3-4H2,1H3,(H,9,11).
What are the key properties of 2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate?
2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate has a molecular weight of 230.24 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylthiophene-2-carbonyl)amino]ethyl nitrate is sourced from PubChem (CID 23367112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).