N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide

C14H15N3O4 — CID 171753175

IUPACN-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide
SMILESO=CNNC(=O)C1(c2cccc([N+](=O)[O-])c2)CC2(CC2)C1
InChIInChI=1S/C14H15N3O4/c18-9-15-16-12(19)14(7-13(8-14)4-5-13)10-2-1-3-11(6-10)17(20)21/h1-3,6,9H,4-5,7-8H2,(H,15,18)(H,16,19)
InChIKeySYXAKXLWZCRKGD-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.18
Rot. Bonds5

About N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide

N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide (PubChem CID 171753175) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide.

Molecular Properties

Compound NameN-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide
PubChem CID171753175
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC NameN-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide
SMILESO=CNNC(=O)C1(c2cccc([N+](=O)[O-])c2)CC2(CC2)C1
InChIInChI=1S/C14H15N3O4/c18-9-15-16-12(19)14(7-13(8-14)4-5-13)10-2-1-3-11(6-10)17(20)21/h1-3,6,9H,4-5,7-8H2,(H,15,18)(H,16,19)
InChIKeySYXAKXLWZCRKGD-UHFFFAOYSA-N
XLogP1.18
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethenyl-5-(3-nitrophenyl)spiro[2.3]hexane
CID 178119267
N-(3-nitrophenyl)-1-phenylcyclopropane-1-carboxamide
CID 16558552
2-(3-nitrophenyl)spiro[3.4]octan-2-amine
CID 103194024
N-(3-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 1108208
2-(3-nitrophenyl)spiro[3.6]decan-2-amine
CID 103194041
2-(3-nitrophenyl)spiro[3.5]nonan-2-amine
CID 103194032
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
N-(3-nitrophenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 3120388
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 60567198
1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea
CID 170737210
2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide
CID 139349935

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide?
The IUPAC name of N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide (CID 171753175) is N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide.
What is the SMILES notation for N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide?
The canonical SMILES for N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide is O=CNNC(=O)C1(c2cccc([N+](=O)[O-])c2)CC2(CC2)C1.
What is the InChIKey of N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide?
The InChIKey is SYXAKXLWZCRKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-9-15-16-12(19)14(7-13(8-14)4-5-13)10-2-1-3-11(6-10)17(20)21/h1-3,6,9H,4-5,7-8H2,(H,15,18)(H,16,19).
What are the key properties of N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide?
N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide has a molecular weight of 289.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide is sourced from PubChem (CID 171753175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).