methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate

C17H13N3O8 — CID 3907079

IUPACmethyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O8/c1-26-17(23)11-4-10(5-12(6-11)20(24)25)16(22)19-18-15(21)9-2-3-13-14(7-9)28-8-27-13/h2-7H,8H2,1H3,(H,18,21)(H,19,22)
InChIKeyCDBAKBCRUOEWKX-UHFFFAOYSA-N
MW387.30 g/mol
LogP1.18
Rot. Bonds4

About methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate

methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate (PubChem CID 3907079) has the molecular formula C17H13N3O8 and a molecular weight of 387.30 g/mol. Its IUPAC name is methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate
PubChem CID3907079
Molecular FormulaC17H13N3O8
Molecular Weight387.30 g/mol
Exact Mass387.07
IUPAC Namemethyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O8/c1-26-17(23)11-4-10(5-12(6-11)20(24)25)16(22)19-18-15(21)9-2-3-13-14(7-9)28-8-27-13/h2-7H,8H2,1H3,(H,18,21)(H,19,22)
InChIKeyCDBAKBCRUOEWKX-UHFFFAOYSA-N
XLogP1.18
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 840764
N'-[(1Z)-1-(3-nitrophenyl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 5391614
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-ethoxyphenyl 3-nitrobenzoate
CID 2921851
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 3-nitrobenzoate
CID 3792953
N'-[3-(1,3-benzodioxol-5-yl)-1-methyl-2-propen-1-ylidene]-3-nitrobenzohydrazide
CID 5339694
Methyl 3-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}-5-nitrobenzoate
CID 1343591
N-[(E)-1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 7341441
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7515227
N-[1-(3-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 679142
N'-(3-nitrobenzoyl)-2,3-dihydrobenzo[b][1,4]-dioxine-6-carbohydrazide
CID 9334062
(e)-N'-(1-(4-nitrophenyl)ethylidene)benzo[d][1,3]dioxole-5-carbohydrazide
CID 9606906
N'-(4-fluoro-3-nitrobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 8373365

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate (CID 3907079) is methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate?
The InChIKey is CDBAKBCRUOEWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O8/c1-26-17(23)11-4-10(5-12(6-11)20(24)25)16(22)19-18-15(21)9-2-3-13-14(7-9)28-8-27-13/h2-7H,8H2,1H3,(H,18,21)(H,19,22).
What are the key properties of methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate?
methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate has a molecular weight of 387.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 3907079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).