1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid

C18H18N6O6 — CID 11729362

IUPAC1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cc1C(=O)O
InChIInChI=1S/C18H18N6O6/c1-21-7-10(19-17(26)14-6-12(24(29)30)9-23(14)3)4-13(21)16(25)20-11-5-15(18(27)28)22(2)8-11/h4-9H,1-3H3,(H,19,26)(H,20,25)(H,27,28)
InChIKeyQGBSUPQOOBPONH-UHFFFAOYSA-N
MW414.38 g/mol
LogP1.81
Rot. Bonds6

About 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid

1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid (PubChem CID 11729362) has the molecular formula C18H18N6O6 and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
PubChem CID11729362
Molecular FormulaC18H18N6O6
Molecular Weight414.38 g/mol
Exact Mass414.13
IUPAC Name1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cc1C(=O)O
InChIInChI=1S/C18H18N6O6/c1-21-7-10(19-17(26)14-6-12(24(29)30)9-23(14)3)4-13(21)16(25)20-11-5-15(18(27)28)22(2)8-11/h4-9H,1-3H3,(H,19,26)(H,20,25)(H,27,28)
InChIKeyQGBSUPQOOBPONH-UHFFFAOYSA-N
XLogP1.81
TPSA153.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 51.81
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid (CID 11729362) is 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid is Cn1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The InChIKey is QGBSUPQOOBPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O6/c1-21-7-10(19-17(26)14-6-12(24(29)30)9-23(14)3)4-13(21)16(25)20-11-5-15(18(27)28)22(2)8-11/h4-9H,1-3H3,(H,19,26)(H,20,25)(H,27,28).
What are the key properties of 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid has a molecular weight of 414.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 11729362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).