(E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride

C9H12ClN5O3 — CID 71717742

IUPAC(E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride
SMILESCOc1ccc(/C=[NH+]/N=C(N)N)cc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C9H11N5O3.ClH/c1-17-8-3-2-6(4-7(8)14(15)16)5-12-13-9(10)11;/h2-5H,1H3,(H4,10,11,13);1H/b12-5+;
InChIKeyFJRVIUFTTHSNPZ-NKPNRJPBSA-N
MW273.68 g/mol
LogP-4.70
Rot. Bonds4

About (E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride

(E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride (PubChem CID 71717742) has the molecular formula C9H12ClN5O3 and a molecular weight of 273.68 g/mol. Its IUPAC name is (E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride.

Molecular Properties

Compound Name(E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride
PubChem CID71717742
Molecular FormulaC9H12ClN5O3
Molecular Weight273.68 g/mol
Exact Mass273.06
IUPAC Name(E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride
SMILESCOc1ccc(/C=[NH+]/N=C(N)N)cc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C9H11N5O3.ClH/c1-17-8-3-2-6(4-7(8)14(15)16)5-12-13-9(10)11;/h2-5H,1H3,(H4,10,11,13);1H/b12-5+;
InChIKeyFJRVIUFTTHSNPZ-NKPNRJPBSA-N
XLogP-4.70
TPSA130.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 5-4.70
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Methoxy-4-methyl-2-nitrobenzene
CID 67058
tert-butyl (2E)-2-[1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazinecarboxylate
CID 9634726
4-(4-methylphenoxy)-3-nitrobenzenecarbaldehyde O-methyloxime
CID 9629862
4-[3-(4-Carbamimidoyl-2-nitrophenoxy)propoxy]-3-nitrobenzenecarboximidamide;dihydrochloride
CID 14645152
4-[4-(4-Carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide;dihydrochloride
CID 14645153
4-(4-Fluorophenoxy)-3-nitrobenzenecarbaldehyde oxime
CID 5524476
3-Nitro-4-methoxybenzaldehyde (6-methyl-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
CID 9582729
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
1,6-Di(4-amidino-2-nitrophenoxy)hexane
CID 456156
3-(4-Methyl-2-nitrophenoxy)propan-1-amine;hydrochloride
CID 11345613
p-Anisaldehyde, (p-nitrophenyl)hydrazone
CID 9601293
(4-Methoxy-3-nitrophenyl)methanamine hydrochloride
CID 21567612

Frequently Asked Questions

What is the IUPAC name of (E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride?
The IUPAC name of (E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride (CID 71717742) is (E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride.
What is the SMILES notation for (E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride?
The canonical SMILES for (E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride is COc1ccc(/C=[NH+]/N=C(N)N)cc1[N+](=O)[O-].[Cl-].
What is the InChIKey of (E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride?
The InChIKey is FJRVIUFTTHSNPZ-NKPNRJPBSA-N. The full InChI is InChI=1S/C9H11N5O3.ClH/c1-17-8-3-2-6(4-7(8)14(15)16)5-12-13-9(10)11;/h2-5H,1H3,(H4,10,11,13);1H/b12-5+;.
What are the key properties of (E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride?
(E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride has a molecular weight of 273.68 g/mol, XLogP of -4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(diaminomethylideneamino)-[(4-methoxy-3-nitrophenyl)methylidene]azanium chloride is sourced from PubChem (CID 71717742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).