dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate

C20H17N3O7 — CID 155810558

IUPACdimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)c2cccc(C(=O)OC)c2c1
InChIInChI=1S/C20H17N3O7/c1-22-10-12(23(27)28)9-17(22)18(24)21-16-8-11(19(25)29-2)7-15-13(16)5-4-6-14(15)20(26)30-3/h4-10H,1-3H3,(H,21,24)
InChIKeyBRCAYMXKQSSPDB-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.91
Rot. Bonds5

About dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate

dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate (PubChem CID 155810558) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate
PubChem CID155810558
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Namedimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)c2cccc(C(=O)OC)c2c1
InChIInChI=1S/C20H17N3O7/c1-22-10-12(23(27)28)9-17(22)18(24)21-16-8-11(19(25)29-2)7-15-13(16)5-4-6-14(15)20(26)30-3/h4-10H,1-3H3,(H,21,24)
InChIKeyBRCAYMXKQSSPDB-UHFFFAOYSA-N
XLogP2.91
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
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

methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 59440204
4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid
CID 22096757
N-(6-chloro-2-pyridinyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115683304
N-(4-bromo-2-ethylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 80999065
N-(2-fluoro-4-methylphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102003
1-methyl-N-(3-methylsulfanylphenyl)-4-nitropyrrole-2-carboxamide
CID 18102066
dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 101208007
N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 43599966
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
N-(5-bromo-2-pyridinyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 60699295
1-methyl-4-nitro-N-(1H-pyrazol-5-yl)pyrrole-2-carboxamide
CID 61393253

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate?
The IUPAC name of dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate (CID 155810558) is dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate?
The canonical SMILES for dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate is COC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)c2cccc(C(=O)OC)c2c1.
What is the InChIKey of dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate?
The InChIKey is BRCAYMXKQSSPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-22-10-12(23(27)28)9-17(22)18(24)21-16-8-11(19(25)29-2)7-15-13(16)5-4-6-14(15)20(26)30-3/h4-10H,1-3H3,(H,21,24).
What are the key properties of dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate?
dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate has a molecular weight of 411.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]naphthalene-1,7-dicarboxylate is sourced from PubChem (CID 155810558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).