7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one

C14H16BrN3O4 — CID 143829940

IUPAC7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
SMILESO=C1COCC2CC(CNc3ccc(Br)cc3[N+](=O)[O-])CN12
InChIInChI=1S/C14H16BrN3O4/c15-10-1-2-12(13(4-10)18(20)21)16-5-9-3-11-7-22-8-14(19)17(11)6-9/h1-2,4,9,11,16H,3,5-8H2
InChIKeyPFUBITXLDUKAMM-UHFFFAOYSA-N
MW370.20 g/mol
LogP2.02
Rot. Bonds4

About 7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one

7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one (PubChem CID 143829940) has the molecular formula C14H16BrN3O4 and a molecular weight of 370.20 g/mol. Its IUPAC name is 7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
PubChem CID143829940
Molecular FormulaC14H16BrN3O4
Molecular Weight370.20 g/mol
Exact Mass369.03
IUPAC Name7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
SMILESO=C1COCC2CC(CNc3ccc(Br)cc3[N+](=O)[O-])CN12
InChIInChI=1S/C14H16BrN3O4/c15-10-1-2-12(13(4-10)18(20)21)16-5-9-3-11-7-22-8-14(19)17(11)6-9/h1-2,4,9,11,16H,3,5-8H2
InChIKeyPFUBITXLDUKAMM-UHFFFAOYSA-N
XLogP2.02
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.02
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

4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline
CID 63898789
(7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 58564430
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline
CID 60817613
2-(4-bromo-2-nitroanilino)ethanesulfonamide
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N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
CID 133381141
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2-nitroaniline
CID 43746586
4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
CID 63828256
4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline
CID 133459032
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 55362529

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The IUPAC name of 7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one (CID 143829940) is 7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one.
What is the SMILES notation for 7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The canonical SMILES for 7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one is O=C1COCC2CC(CNc3ccc(Br)cc3[N+](=O)[O-])CN12.
What is the InChIKey of 7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
The InChIKey is PFUBITXLDUKAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O4/c15-10-1-2-12(13(4-10)18(20)21)16-5-9-3-11-7-22-8-14(19)17(11)6-9/h1-2,4,9,11,16H,3,5-8H2.
What are the key properties of 7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one?
7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one has a molecular weight of 370.20 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 143829940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).