2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid

C10H11Br2N5O2 — CID 168605427

IUPAC2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid
SMILESNC(N)=N/C(N)=N\c1c(Br)cc(CC(=O)O)cc1Br
InChIInChI=1S/C10H11Br2N5O2/c11-5-1-4(3-7(18)19)2-6(12)8(5)16-10(15)17-9(13)14/h1-2H,3H2,(H,18,19)(H6,13,14,15,16,17)
InChIKeyWLZOFNRVWTWCRS-UHFFFAOYSA-N
MW393.04 g/mol
LogP1.06
Rot. Bonds3

About 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid

2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid (PubChem CID 168605427) has the molecular formula C10H11Br2N5O2 and a molecular weight of 393.04 g/mol. Its IUPAC name is 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid
PubChem CID168605427
Molecular FormulaC10H11Br2N5O2
Molecular Weight393.04 g/mol
Exact Mass390.93
IUPAC Name2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid
SMILESNC(N)=N/C(N)=N\c1c(Br)cc(CC(=O)O)cc1Br
InChIInChI=1S/C10H11Br2N5O2/c11-5-1-4(3-7(18)19)2-6(12)8(5)16-10(15)17-9(13)14/h1-2H,3H2,(H,18,19)(H6,13,14,15,16,17)
InChIKeyWLZOFNRVWTWCRS-UHFFFAOYSA-N
XLogP1.06
TPSA140.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.04
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-(2,6-dibromo-4-ethylphenyl)guanidine
CID 168601891
2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid
CID 168601741
4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid
CID 168602736
2-(3-amino-4,5-dibromophenyl)acetic acid
CID 171033980
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate
CID 168603490
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate
CID 168605577
2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid
CID 168604816
5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid
CID 168602496
1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine
CID 168601731
2-(3-amino-5-bromo-4-chlorophenyl)acetic acid
CID 131299171
2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid
CID 166841013
2-(2-bromo-6-methyl-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601595

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid?
The IUPAC name of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid (CID 168605427) is 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid?
The canonical SMILES for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid is NC(N)=N/C(N)=N\c1c(Br)cc(CC(=O)O)cc1Br.
What is the InChIKey of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid?
The InChIKey is WLZOFNRVWTWCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2N5O2/c11-5-1-4(3-7(18)19)2-6(12)8(5)16-10(15)17-9(13)14/h1-2H,3H2,(H,18,19)(H6,13,14,15,16,17).
What are the key properties of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid?
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid has a molecular weight of 393.04 g/mol, XLogP of 1.06, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid is sourced from PubChem (CID 168605427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).