N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide

C14H12N4O4 — CID 92519664

IUPACN-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H12N4O4/c1-8(13-16-9-4-2-3-5-10(9)17-13)15-14(19)11-6-7-12(22-11)18(20)21/h2-8H,1H3,(H,15,19)(H,16,17)/t8-/m1/s1
InChIKeyDUBGVQBIJDCBHS-MRVPVSSYSA-N
MW300.27 g/mol
LogP2.56
Rot. Bonds4

About N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide

N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide (PubChem CID 92519664) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide
PubChem CID92519664
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC NameN-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H12N4O4/c1-8(13-16-9-4-2-3-5-10(9)17-13)15-14(19)11-6-7-12(22-11)18(20)21/h2-8H,1H3,(H,15,19)(H,16,17)/t8-/m1/s1
InChIKeyDUBGVQBIJDCBHS-MRVPVSSYSA-N
XLogP2.56
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-5-(methoxymethyl)furan-2-carboxamide
CID 92582412
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 39964771
N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
N-[5-(1H-benzimidazol-2-yl)-5-[(4-phenylbenzoyl)amino]pentyl]-5-nitrofuran-2-carboxamide;ethane
CID 176698876
4-(aminomethyl)-N-[1-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 82546053
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 7060732
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 73419926
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]pyridine-3-carboxamide
CID 30157421
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-propan-2-ylurea
CID 23548549
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 920428
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-chlorofuran-3-carboxamide
CID 106688409

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide (CID 92519664) is N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide is C[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide?
The InChIKey is DUBGVQBIJDCBHS-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-8(13-16-9-4-2-3-5-10(9)17-13)15-14(19)11-6-7-12(22-11)18(20)21/h2-8H,1H3,(H,15,19)(H,16,17)/t8-/m1/s1.
What are the key properties of N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide?
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide has a molecular weight of 300.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 92519664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).