[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid

C18H15N3O6 — CID 141077322

IUPAC[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid
SMILESCOc1cc(C(=O)c2c(C)c(NC(=O)O)c3ccccn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O6/c1-10-15(19-18(23)24)13-5-3-4-8-20(13)16(10)17(22)11-6-7-12(21(25)26)14(9-11)27-2/h3-9,19H,1-2H3,(H,23,24)
InChIKeyLAUHOWZJCPRHDE-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.49
Rot. Bonds5

About [3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid

[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid (PubChem CID 141077322) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is [3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid.

Molecular Properties

Compound Name[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid
PubChem CID141077322
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid
SMILESCOc1cc(C(=O)c2c(C)c(NC(=O)O)c3ccccn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O6/c1-10-15(19-18(23)24)13-5-3-4-8-20(13)16(10)17(22)11-6-7-12(21(25)26)14(9-11)27-2/h3-9,19H,1-2H3,(H,23,24)
InChIKeyLAUHOWZJCPRHDE-UHFFFAOYSA-N
XLogP3.49
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.49
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-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]acetamide
CID 68710035
2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid
CID 11785380
[7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate
CID 151633631
3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid
CID 68849170
3-(3-methoxy-4-nitrobenzoyl)-1-(4-methoxyphenyl)-2-methylindolizine-6-carboxamide
CID 68849141
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
(1-aminoimidazo[1,5-a]pyridin-3-yl)-(3-ethoxy-4-nitrophenyl)methanone
CID 69418644
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
[2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate
CID 22010896
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid?
The IUPAC name of [3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid (CID 141077322) is [3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid.
What is the SMILES notation for [3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid?
The canonical SMILES for [3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid is COc1cc(C(=O)c2c(C)c(NC(=O)O)c3ccccn23)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid?
The InChIKey is LAUHOWZJCPRHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-10-15(19-18(23)24)13-5-3-4-8-20(13)16(10)17(22)11-6-7-12(21(25)26)14(9-11)27-2/h3-9,19H,1-2H3,(H,23,24).
What are the key properties of [3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid?
[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid has a molecular weight of 369.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid is sourced from PubChem (CID 141077322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).