2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride

C14H17ClN4O5 — CID 119450285

IUPAC2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC1CCNC1
InChIInChI=1S/C14H16N4O5.ClH/c19-13(16-9-3-4-15-6-9)7-17-11-5-10(18(21)22)1-2-12(11)23-8-14(17)20;/h1-2,5,9,15H,3-4,6-8H2,(H,16,19);1H
InChIKeyFIULAMHPBWOKFX-UHFFFAOYSA-N
MW356.77 g/mol
LogP0.22
Rot. Bonds4

About 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride (PubChem CID 119450285) has the molecular formula C14H17ClN4O5 and a molecular weight of 356.77 g/mol. Its IUPAC name is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
PubChem CID119450285
Molecular FormulaC14H17ClN4O5
Molecular Weight356.77 g/mol
Exact Mass356.09
IUPAC Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
SMILESCl.O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC1CCNC1
InChIInChI=1S/C14H16N4O5.ClH/c19-13(16-9-3-4-15-6-9)7-17-11-5-10(18(21)22)1-2-12(11)23-8-14(17)20;/h1-2,5,9,15H,3-4,6-8H2,(H,16,19);1H
InChIKeyFIULAMHPBWOKFX-UHFFFAOYSA-N
XLogP0.22
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 120553554
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119460633
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 49073929
N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119601338
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119445560
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride?
The IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride (CID 119450285) is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride.
What is the SMILES notation for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride?
The canonical SMILES for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride is Cl.O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC1CCNC1.
What is the InChIKey of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride?
The InChIKey is FIULAMHPBWOKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5.ClH/c19-13(16-9-3-4-15-6-9)7-17-11-5-10(18(21)22)1-2-12(11)23-8-14(17)20;/h1-2,5,9,15H,3-4,6-8H2,(H,16,19);1H.
What are the key properties of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride?
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride has a molecular weight of 356.77 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride is sourced from PubChem (CID 119450285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).