1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid

C9H13ClN6O3 — CID 24839283

IUPAC1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid
SMILESO=[N+]([O-])O.[H]/N=C(\N)N(Cc1ccc(Cl)cc1)/C(N)=N/[H]
InChIInChI=1S/C9H12ClN5.HNO3/c10-7-3-1-6(2-4-7)5-15(8(11)12)9(13)14;2-1(3)4/h1-4H,5H2,(H3,11,12)(H3,13,14);(H,2,3,4)
InChIKeyUDJDFIYIUXRKRS-UHFFFAOYSA-N
MW288.70 g/mol
LogP0.58
Rot. Bonds2

About 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid

1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid (PubChem CID 24839283) has the molecular formula C9H13ClN6O3 and a molecular weight of 288.70 g/mol. Its IUPAC name is 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid.

Molecular Properties

Compound Name1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid
PubChem CID24839283
Molecular FormulaC9H13ClN6O3
Molecular Weight288.70 g/mol
Exact Mass288.07
IUPAC Name1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid
SMILESO=[N+]([O-])O.[H]/N=C(\N)N(Cc1ccc(Cl)cc1)/C(N)=N/[H]
InChIInChI=1S/C9H12ClN5.HNO3/c10-7-3-1-6(2-4-7)5-15(8(11)12)9(13)14;2-1(3)4/h1-4H,5H2,(H3,11,12)(H3,13,14);(H,2,3,4)
InChIKeyUDJDFIYIUXRKRS-UHFFFAOYSA-N
XLogP0.58
TPSA166.35 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.70
LogP ≤ 50.58
H-Bond Donors ≤ 55
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine
CID 24839284
1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-methylguanidine
CID 142934352
1-carbamimidoyl-2-[(4-chlorophenyl)methyl]-1-ethylguanidine;hydrochloride
CID 24839273
N-carbamoyl-N-[(4-chlorophenyl)methyl]-2-hydroxyacetamide
CID 174544580
1-chloro-4-(nitromethyl)benzene;methanol
CID 174932452
1-carbamimidoyl-1-[3-[carbamimidoyl-[(4-chlorophenyl)carbamoyl]amino]propyl]-3-(4-chlorophenyl)urea
CID 163668596
1-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine
CID 139746204
1-carbamimidoyl-2-[(4-chlorophenyl)methyl]-1-methylguanidine;hydrochloride
CID 24839279
3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996572
7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboximidamide;nitric acid
CID 67944496
(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
CID 138104081
1-(3-benzyl-2-pyridinyl)-1-[(4-chlorophenyl)methyl]guanidine
CID 67840275

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid?
The IUPAC name of 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid (CID 24839283) is 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid.
What is the SMILES notation for 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid?
The canonical SMILES for 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid is O=[N+]([O-])O.[H]/N=C(\N)N(Cc1ccc(Cl)cc1)/C(N)=N/[H].
What is the InChIKey of 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid?
The InChIKey is UDJDFIYIUXRKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5.HNO3/c10-7-3-1-6(2-4-7)5-15(8(11)12)9(13)14;2-1(3)4/h1-4H,5H2,(H3,11,12)(H3,13,14);(H,2,3,4).
What are the key properties of 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid?
1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid has a molecular weight of 288.70 g/mol, XLogP of 0.58, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine;nitric acid is sourced from PubChem (CID 24839283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).