2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide

C19H24N4O5 — CID 91957174

IUPAC2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)NCC2(CN3CCCC3)CC2)Oc2ccc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C19H24N4O5/c1-18(16(24)20-11-19(6-7-19)12-22-8-2-3-9-22)17(25)21-14-10-13(23(26)27)4-5-15(14)28-18/h4-5,10H,2-3,6-9,11-12H2,1H3,(H,20,24)(H,21,25)
InChIKeyGEODZUWDLJFRSX-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.68
Rot. Bonds6

About 2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide

2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 91957174) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
PubChem CID91957174
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)NCC2(CN3CCCC3)CC2)Oc2ccc([N+](=O)[O-])cc2NC1=O
InChIInChI=1S/C19H24N4O5/c1-18(16(24)20-11-19(6-7-19)12-22-8-2-3-9-22)17(25)21-14-10-13(23(26)27)4-5-15(14)28-18/h4-5,10H,2-3,6-9,11-12H2,1H3,(H,20,24)(H,21,25)
InChIKeyGEODZUWDLJFRSX-UHFFFAOYSA-N
XLogP1.68
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957139
N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91957479
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91948726
2-methyl-2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-nitro-4H-1,4-benzoxazin-3-one
CID 91956991
2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
CID 159613320
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 21462586
6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione
CID 59410536
2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
CID 59410527
6-chloro-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56730123
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 131735470

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide (CID 91957174) is 2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide is CC1(C(=O)NCC2(CN3CCCC3)CC2)Oc2ccc([N+](=O)[O-])cc2NC1=O.
What is the InChIKey of 2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is GEODZUWDLJFRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-18(16(24)20-11-19(6-7-19)12-22-8-2-3-9-22)17(25)21-14-10-13(23(26)27)4-5-15(14)28-18/h4-5,10H,2-3,6-9,11-12H2,1H3,(H,20,24)(H,21,25).
What are the key properties of 2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide?
2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 388.42 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 91957174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).