N-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide

C16H12N4O3 — CID 153372470

IUPACN-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2n[nH]c3cc([N+](=O)[O-])ccc23)c1
InChIInChI=1S/C16H12N4O3/c1-2-15(21)17-11-5-3-4-10(8-11)16-13-7-6-12(20(22)23)9-14(13)18-19-16/h2-9H,1H2,(H,17,21)(H,18,19)
InChIKeyCDCIERLLTZJQAZ-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.26
Rot. Bonds4

About N-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide

N-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide (PubChem CID 153372470) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is N-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide
PubChem CID153372470
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC NameN-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2n[nH]c3cc([N+](=O)[O-])ccc23)c1
InChIInChI=1S/C16H12N4O3/c1-2-15(21)17-11-5-3-4-10(8-11)16-13-7-6-12(20(22)23)9-14(13)18-19-16/h2-9H,1H2,(H,17,21)(H,18,19)
InChIKeyCDCIERLLTZJQAZ-UHFFFAOYSA-N
XLogP3.26
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 N-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide (CID 153372470) is N-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2n[nH]c3cc([N+](=O)[O-])ccc23)c1.
What is the InChIKey of N-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide?
The InChIKey is CDCIERLLTZJQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c1-2-15(21)17-11-5-3-4-10(8-11)16-13-7-6-12(20(22)23)9-14(13)18-19-16/h2-9H,1H2,(H,17,21)(H,18,19).
What are the key properties of N-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide?
N-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide has a molecular weight of 308.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-nitro-1H-indazol-3-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 153372470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).