1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one

C14H10BrN3O4 — CID 141023916

IUPAC1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one
SMILESCOc1cc[nH]c1C=C1C(=O)N(Br)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H10BrN3O4/c1-22-13-4-5-16-11(13)7-10-9-6-8(18(20)21)2-3-12(9)17(15)14(10)19/h2-7,16H,1H3
InChIKeyWULNATHTMCEVDV-UHFFFAOYSA-N
MW364.16 g/mol
LogP3.13
Rot. Bonds3

About 1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one

1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one (PubChem CID 141023916) has the molecular formula C14H10BrN3O4 and a molecular weight of 364.16 g/mol. Its IUPAC name is 1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one.

Molecular Properties

Compound Name1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one
PubChem CID141023916
Molecular FormulaC14H10BrN3O4
Molecular Weight364.16 g/mol
Exact Mass362.99
IUPAC Name1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one
SMILESCOc1cc[nH]c1C=C1C(=O)N(Br)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H10BrN3O4/c1-22-13-4-5-16-11(13)7-10-9-6-8(18(20)21)2-3-12(9)17(15)14(10)19/h2-7,16H,1H3
InChIKeyWULNATHTMCEVDV-UHFFFAOYSA-N
XLogP3.13
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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-methoxy-4-nitrobenzaldehyde
CID 2759599
3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1-[(4-fluorophenyl)methyl]-5-nitroindol-2-one
CID 175362046
4-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1H-pyridin-2-one
CID 56927265
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012
3-(2-methoxy-4-nitrophenyl)imidazolidine-2,4-dione
CID 107842288
2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
CID 4184601
(5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 126009262
(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one
CID 6447600
3-bromo-1-(2-methoxy-4-nitrophenyl)pyridin-2-one
CID 59410145
7-methoxy-5-nitro-1H-indole
CID 10797804
1-[(3,4-dichlorophenyl)methyl]-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one
CID 175362063
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one?
The IUPAC name of 1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one (CID 141023916) is 1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one.
What is the SMILES notation for 1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one?
The canonical SMILES for 1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one is COc1cc[nH]c1C=C1C(=O)N(Br)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one?
The InChIKey is WULNATHTMCEVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O4/c1-22-13-4-5-16-11(13)7-10-9-6-8(18(20)21)2-3-12(9)17(15)14(10)19/h2-7,16H,1H3.
What are the key properties of 1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one?
1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one has a molecular weight of 364.16 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-5-nitroindol-2-one is sourced from PubChem (CID 141023916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).