N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide

C17H15N7O4 — CID 1285921

IUPACN-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESCOc1ccc(C=NNC(=O)Cn2nnc(-c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N7O4/c1-28-15-8-7-12(9-14(15)24(26)27)10-18-19-16(25)11-23-21-17(20-22-23)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,25)
InChIKeyQHNGSFJOCBMASD-UHFFFAOYSA-N
MW381.35 g/mol
LogP1.41
Rot. Bonds7

About N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide

N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (PubChem CID 1285921) has the molecular formula C17H15N7O4 and a molecular weight of 381.35 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
PubChem CID1285921
Molecular FormulaC17H15N7O4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESCOc1ccc(C=NNC(=O)Cn2nnc(-c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N7O4/c1-28-15-8-7-12(9-14(15)24(26)27)10-18-19-16(25)11-23-21-17(20-22-23)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,25)
InChIKeyQHNGSFJOCBMASD-UHFFFAOYSA-N
XLogP1.41
TPSA137.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide (CID 1285921) is N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is COc1ccc(C=NNC(=O)Cn2nnc(-c3ccccc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
The InChIKey is QHNGSFJOCBMASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O4/c1-28-15-8-7-12(9-14(15)24(26)27)10-18-19-16(25)11-23-21-17(20-22-23)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,25).
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide?
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide has a molecular weight of 381.35 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide is sourced from PubChem (CID 1285921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).