N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

C12H14BrN3O3 — CID 82860120

IUPACN-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESCOc1cc(NC(=O)C2(/C(N)=N/O)CC2)ccc1Br
InChIInChI=1S/C12H14BrN3O3/c1-19-9-6-7(2-3-8(9)13)15-11(17)12(4-5-12)10(14)16-18/h2-3,6,18H,4-5H2,1H3,(H2,14,16)(H,15,17)
InChIKeyDTLVNJJOKLYDTB-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.92
Rot. Bonds4

About N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (PubChem CID 82860120) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
PubChem CID82860120
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC NameN-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESCOc1cc(NC(=O)C2(/C(N)=N/O)CC2)ccc1Br
InChIInChI=1S/C12H14BrN3O3/c1-19-9-6-7(2-3-8(9)13)15-11(17)12(4-5-12)10(14)16-18/h2-3,6,18H,4-5H2,1H3,(H2,14,16)(H,15,17)
InChIKeyDTLVNJJOKLYDTB-UHFFFAOYSA-N
XLogP1.92
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 82858720
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618
N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919300
N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide
CID 107615223
1-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590693
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
CID 82867312
N-(4-chloro-3-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597009
4-amino-N-(4-bromo-3-methoxyphenyl)-3-methyloxolane-3-carboxamide
CID 82868045
N-(3-ethoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597546
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)propanamide;hydrochloride
CID 119290157
(2Z)-N-(4-bromo-3-methoxyphenyl)-2-hydroxyiminoacetamide
CID 86675606

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (CID 82860120) is N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is COc1cc(NC(=O)C2(/C(N)=N/O)CC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The InChIKey is DTLVNJJOKLYDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-19-9-6-7(2-3-8(9)13)15-11(17)12(4-5-12)10(14)16-18/h2-3,6,18H,4-5H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide has a molecular weight of 328.17 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 82860120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).