N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide

C15H16N4O6 — CID 102604014

IUPACN'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NNC(=O)C1CC1
InChIInChI=1S/C15H16N4O6/c20-13(16-17-14(21)9-3-4-9)2-1-7-18-11-6-5-10(19(23)24)8-12(11)25-15(18)22/h5-6,8-9H,1-4,7H2,(H,16,20)(H,17,21)
InChIKeyRUYQCHLOSUOPHB-UHFFFAOYSA-N
MW348.32 g/mol
LogP0.84
Rot. Bonds6

About N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide

N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide (PubChem CID 102604014) has the molecular formula C15H16N4O6 and a molecular weight of 348.32 g/mol. Its IUPAC name is N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide.

Molecular Properties

Compound NameN'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
PubChem CID102604014
Molecular FormulaC15H16N4O6
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC NameN'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NNC(=O)C1CC1
InChIInChI=1S/C15H16N4O6/c20-13(16-17-14(21)9-3-4-9)2-1-7-18-11-6-5-10(19(23)24)8-12(11)25-15(18)22/h5-6,8-9H,1-4,7H2,(H,16,20)(H,17,21)
InChIKeyRUYQCHLOSUOPHB-UHFFFAOYSA-N
XLogP0.84
TPSA136.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119475770
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46612248
N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
CID 25412652
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide
CID 119461235
3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119410474
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55676806
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 86948678
N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119610183
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119467230
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501

Frequently Asked Questions

What is the IUPAC name of N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide?
The IUPAC name of N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide (CID 102604014) is N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide.
What is the SMILES notation for N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide?
The canonical SMILES for N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NNC(=O)C1CC1.
What is the InChIKey of N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide?
The InChIKey is RUYQCHLOSUOPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6/c20-13(16-17-14(21)9-3-4-9)2-1-7-18-11-6-5-10(19(23)24)8-12(11)25-15(18)22/h5-6,8-9H,1-4,7H2,(H,16,20)(H,17,21).
What are the key properties of N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide?
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide has a molecular weight of 348.32 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide is sourced from PubChem (CID 102604014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).