N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C17H18N4O2 — CID 122246984

IUPACN-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCNC(=O)/C=C/CNC(=O)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C17H18N4O2/c1-18-14(22)7-4-10-19-17(23)16-13-9-8-11-5-2-3-6-12(11)15(13)20-21-16/h2-7H,8-10H2,1H3,(H,18,22)(H,19,23)(H,20,21)/b7-4+
InChIKeyMZNBNHOXGRHPDS-QPJJXVBHSA-N
MW310.36 g/mol
LogP1.21
Rot. Bonds4

About N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 122246984) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID122246984
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC NameN-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCNC(=O)/C=C/CNC(=O)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C17H18N4O2/c1-18-14(22)7-4-10-19-17(23)16-13-9-8-11-5-2-3-6-12(11)15(13)20-21-16/h2-7H,8-10H2,1H3,(H,18,22)(H,19,23)(H,20,21)/b7-4+
InChIKeyMZNBNHOXGRHPDS-QPJJXVBHSA-N
XLogP1.21
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 122246984) is N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is CNC(=O)/C=C/CNC(=O)c1[nH]nc2c1CCc1ccccc1-2.
What is the InChIKey of N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is MZNBNHOXGRHPDS-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-18-14(22)7-4-10-19-17(23)16-13-9-8-11-5-2-3-6-12(11)15(13)20-21-16/h2-7H,8-10H2,1H3,(H,18,22)(H,19,23)(H,20,21)/b7-4+.
What are the key properties of N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(methylamino)-4-oxobut-2-enyl]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 122246984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).