N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide

C19H13N3O5 — CID 15991863

IUPACN-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide
SMILESCc1cccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)c1
InChIInChI=1S/C19H13N3O5/c1-11-3-2-4-12(9-11)19-21-14-10-13(5-6-15(14)27-19)20-18(23)16-7-8-17(26-16)22(24)25/h2-10H,1H3,(H,20,23)
InChIKeyZPTZCIJXTYKMQN-UHFFFAOYSA-N
MW363.33 g/mol
LogP4.56
Rot. Bonds4

About N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide

N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide (PubChem CID 15991863) has the molecular formula C19H13N3O5 and a molecular weight of 363.33 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide
PubChem CID15991863
Molecular FormulaC19H13N3O5
Molecular Weight363.33 g/mol
Exact Mass363.09
IUPAC NameN-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide
SMILESCc1cccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)c1
InChIInChI=1S/C19H13N3O5/c1-11-3-2-4-12(9-11)19-21-14-10-13(5-6-15(14)27-19)20-18(23)16-7-8-17(26-16)22(24)25/h2-10H,1H3,(H,20,23)
InChIKeyZPTZCIJXTYKMQN-UHFFFAOYSA-N
XLogP4.56
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide (CID 15991863) is N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide is Cc1cccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)c1.
What is the InChIKey of N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is ZPTZCIJXTYKMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5/c1-11-3-2-4-12(9-11)19-21-14-10-13(5-6-15(14)27-19)20-18(23)16-7-8-17(26-16)22(24)25/h2-10H,1H3,(H,20,23).
What are the key properties of N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide?
N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 363.33 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 15991863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).