2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide

C13H18N4O3 — CID 76950933

IUPAC2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
SMILESCN(CC1CCC1)c1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C13H18N4O3/c1-16(8-9-3-2-4-9)12-6-5-10(17(19)20)7-11(12)13(14)15-18/h5-7,9,18H,2-4,8H2,1H3,(H2,14,15)
InChIKeyANLLBSWHVWOTQI-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.93
Rot. Bonds5

About 2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide

2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide (PubChem CID 76950933) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
PubChem CID76950933
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
SMILESCN(CC1CCC1)c1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C13H18N4O3/c1-16(8-9-3-2-4-9)12-6-5-10(17(19)20)7-11(12)13(14)15-18/h5-7,9,18H,2-4,8H2,1H3,(H2,14,15)
InChIKeyANLLBSWHVWOTQI-UHFFFAOYSA-N
XLogP1.93
TPSA104.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 55037200
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
5-chloro-2-[cyclopropylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944528
2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76935010
2-[cyclobutylmethyl(ethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 107398959
4-chloro-2-[cyclopentylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 77002613
N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935040
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935068
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76982850
2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76986788

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide?
The IUPAC name of 2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide (CID 76950933) is 2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide.
What is the SMILES notation for 2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide?
The canonical SMILES for 2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide is CN(CC1CCC1)c1ccc([N+](=O)[O-])cc1C(N)=NO.
What is the InChIKey of 2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide?
The InChIKey is ANLLBSWHVWOTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-16(8-9-3-2-4-9)12-6-5-10(17(19)20)7-11(12)13(14)15-18/h5-7,9,18H,2-4,8H2,1H3,(H2,14,15).
What are the key properties of 2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide?
2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide has a molecular weight of 278.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 76950933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).